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sodium 1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-(hydrogen phosphonatooxy)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ5-pyridin-1-ylium
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ChemBase ID:
303759
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Molecular Formular:
C21H27N7NaO17P3
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Molecular Mass:
765.386833
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Monoisotopic Mass:
765.05739661
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SMILES and InChIs
SMILES:
c1cc(c[n+](c1)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)OP(=O)([O-])O)O)O)O)C(=O)N.[Na+]
Canonical SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)[O-])n1cnc2c1ncnc2N)O)[O-].[Na+]
InChI:
InChI=1S/C21H28N7O17P3.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);/q;+1/p-1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1
InChIKey:
JNUMDLCHLVUHFS-QYZPTAICSA-M
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Cite this record
CBID:303759 http://www.chembase.cn/molecule-303759.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-(hydrogen phosphonatooxy)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ5-pyridin-1-ylium
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IUPAC Traditional name
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sodium 1-[(2R,3R,4S,5R)-5-[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(hydrogen phosphonatooxy)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ5-pyridin-1-ylium
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Synonyms
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beta-NADP monosodium salt
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Triphosphopyridine nucleotide monosodium salt
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beta-Nicotinamide adenine dinucleotide phosphate monosodium salt
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NADP单钠盐
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.6552737
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H Acceptors
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17
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H Donor
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7
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LogD (pH = 5.5)
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-13.820264
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LogD (pH = 7.4)
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-15.519069
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Log P
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-10.446861
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Molar Refractivity
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150.6264 cm3
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Polarizability
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60.66334 Å3
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Polar Surface Area
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370.45 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent