CAS RN: 53986-51-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C48H56MgN4O4
MOLECULAR WEIGHT: 777.28764
SMILES: C[C@H]1[C@@H](C2=C3CC(=O)C4=C3[N-]C(=C4C)C=C5C(=C(C(=N5)C=C6C(=C(C(=C(C1=N2)C)[N-]6)C)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C.[Mg+2]
Structure:
CAS RN: 5776-58-9
CAS Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(1-oxoprop-2-enylthio)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-oxolanyl] phosphate
OPENEYE Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-prop-2-enoylsulfanylethylamino)propyl]amino]butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate
IUPAC Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-prop-2-enoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SYSTEMATIC NAME: [5-(6-aminopurin-9-yl)-2-[[[[2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-prop-2-enoylsulfanylethylamino)propyl]amino]butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate
MOLECULAR FORMULA: C24H34N7O17P3S-4
MOLECULAR WEIGHT: 817.549743
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C=C)O
Structure:
CAS RN: 6712-01-2
CAS Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2-methyl-1,3-dioxobutyl)thio]ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-oxolanyl] phosphate
OPENEYE Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-[2-(2-methyl-3-oxo-butanoyl)sulfanylethylamino]-3-oxo-propyl]amino]-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate
IUPAC Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-[2-(2-methyl-3-oxobutanoyl)sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SYSTEMATIC NAME: [5-(6-aminopurin-9-yl)-2-[[[[2,2-dimethyl-4-[[3-[2-(2-methyl-3-oxidanylidene-butanoyl)sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] p
MOLECULAR FORMULA: C26H38N7O18P3S-4
MOLECULAR WEIGHT: 861.602303
SMILES: CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O
Structure:
CAS RN: 25138-66-3
CAS Name: 2-ammonio-5-[[1-(carboxylatomethylamino)-3-[(2-hydroxy-1-oxopropyl)thio]-1-oxopropan-2-yl]amino]-5-oxopentanoate
OPENEYE Name: 2-azaniumyl-5-[[2-(carboxylatomethylamino)-1-(2-hydroxypropanoylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
IUPAC Name: 2-azaniumyl-5-[[1-(carboxylatomethylamino)-3-(2-hydroxypropanoylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SYSTEMATIC NAME: 2-azaniumyl-5-[[1-[(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-3-(2-oxidanylpropanoylsulfanyl)propan-2-yl]amino]-5-oxidanylidene-pentanoate
MOLECULAR FORMULA: C13H20N3O8S-
MOLECULAR WEIGHT: 378.3782
SMILES: CC(C(=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Structure:
CAS RN: 18365-82-7
CAS Name: (2R)-2-phosphonatooxypropanoate
OPENEYE Name: (2R)-2-phosphonatooxypropanoate
IUPAC Name: (2R)-2-phosphonatooxypropanoate
SYSTEMATIC NAME: (2R)-2-phosphonatooxypropanoate
MOLECULAR FORMULA: C3H4O6P-3
MOLECULAR WEIGHT: 167.034021
SMILES: C[C@H](C(=O)[O-])OP(=O)([O-])[O-]
Structure:
CAS RN: 99979-59-6
CAS Name: [3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate
OPENEYE Name: [3-(1H-imidazol-5-yl)-2-oxo-propyl] phosphate
IUPAC Name: [3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate
SYSTEMATIC NAME: [3-(1H-imidazol-5-yl)-2-oxidanylidene-propyl] phosphate
MOLECULAR FORMULA: C6H7N2O5P-2
MOLECULAR WEIGHT: 218.103941
SMILES: C1=C(NC=N1)CC(=O)COP(=O)([O-])[O-]
Structure:
CAS RN: 2140-48-9
CAS Name: [(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(1-oxobutylthio)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-oxolanyl] phosphate
OPENEYE Name: [(2S,5S)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
IUPAC Name: [(2S,5S)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SYSTEMATIC NAME: [(2S,5S)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate
MOLECULAR FORMULA: C25H38N7O17P3S-4
MOLECULAR WEIGHT: 833.592203
SMILES: CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1C(C([C@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O
Structure:
CAS RN: 13422-52-1
CAS Name: cobalt(3+); [(2S,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2R)-1-[[1-oxo-3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl
OPENEYE Name: cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-
IUPAC Name: cobalt(3+); [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12
SYSTEMATIC NAME: cobalt(3+); [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,
MOLECULAR FORMULA: C62H90CoN13O15P+
MOLECULAR WEIGHT: 1347.363061
SMILES: CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C(C([C@@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)
Structure:
CAS RN: 15839-70-0
CAS Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl] phosphate
OPENEYE Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] phosphate
IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
SYSTEMATIC NAME: [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] phosphate
MOLECULAR FORMULA: C16H23N5O15P2-2
MOLECULAR WEIGHT: 587.325842
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O
Structure:
CAS RN: 53078-86-7
CAS Name: 1-[(2S)-2-ammonio-2-carboxylatoethyl]-4-hydroxy-1-cyclohexa-2,5-dienecarboxylate
OPENEYE Name: 1-[(2S)-2-azaniumyl-2-carboxylato-ethyl]-4-hydroxy-cyclohexa-2,5-diene-1-carboxylate
IUPAC Name: 1-[(2S)-2-azaniumyl-2-carboxylatoethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylate
SYSTEMATIC NAME: 1-[(2S)-2-azaniumyl-3-oxidanidyl-3-oxidanylidene-propyl]-4-oxidanyl-cyclohexa-2,5-diene-1-carboxylate
MOLECULAR FORMULA: C10H12NO5-
MOLECULAR WEIGHT: 226.20598
SMILES: C1=CC(C=CC1O)(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
Structure:
CAS RN: 1173-82-6
CAS Name: [[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
OPENEYE Name: [[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
IUPAC Name: [[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SYSTEMATIC NAME: [[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate
MOLECULAR FORMULA: C9H11N2O14P3-4
MOLECULAR WEIGHT: 464.109923
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
Structure:
CAS RN: 6851-51-0
CAS Name: 4-(carbamoylamino)butylammonium
OPENEYE Name: 4-ureidobutylammonium
IUPAC Name: 4-(carbamoylamino)butylazanium
SYSTEMATIC NAME: 4-(aminocarbonylamino)butylazanium
MOLECULAR FORMULA: C5H14N3O+
MOLECULAR WEIGHT: 132.18416
SMILES: C(CCNC(=O)N)C[NH3+]
Structure:
CAS RN: 33981-72-5
CAS Name: (2S)-2-[(3-carboxylato-1-oxopropyl)amino]pentanedioate
OPENEYE Name: (2S)-2-(3-carboxylatopropanoylamino)pentanedioate
IUPAC Name: (2S)-2-(3-carboxylatopropanoylamino)pentanedioate
SYSTEMATIC NAME: (2S)-2-[(4-oxidanidyl-4-oxidanylidene-butanoyl)amino]pentanedioate
MOLECULAR FORMULA: C9H10NO7-3
MOLECULAR WEIGHT: 244.1782
SMILES: C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-]
Structure:
CAS RN: 32222-06-3
CAS Name: (3S,5Z)-5-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
OPENEYE Name: (3S,5Z)-5-[(2E)-2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
IUPAC Name: (3S,5Z)-5-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SYSTEMATIC NAME: (3S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methyl-6-oxidanyl-heptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
MOLECULAR FORMULA: C27H44O3
MOLECULAR WEIGHT: 416.63646
SMILES: CC(CCCC(C)(C)O)C1CCC\2C1(CCC/C2=C\C=C/3\CC(C[C@@H](C3=C)O)O)C
Structure:
CAS RN: 29881-39-8
CAS Name: (E)-3-[3,5-dimethoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-propenoate
OPENEYE Name: (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoate
IUPAC Name: (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SYSTEMATIC NAME: (E)-3-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-dimethoxy-phenyl]prop-2-enoate
MOLECULAR FORMULA: C17H21O10-
MOLECULAR WEIGHT: 385.34264
SMILES: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)[O-]
Structure:
CAS RN: 61633-75-8
CAS Name: (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]propanoate
OPENEYE Name: (2S)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoate
IUPAC Name: (2S)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
SYSTEMATIC NAME: (2S)-2-[(2R,3S,4R,5R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoate
MOLECULAR FORMULA: C11H18NO8-
MOLECULAR WEIGHT: 292.26252
SMILES: C[C@@H](C(=O)[O-])O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O
Structure:
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