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

• ChemBase ID: 303759
• Molecular Formular: C21H27N7NaO17P3
• Molecular Mass: 765.386833
• Monoisotopic Mass: 765.05739661
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-1λ^5-pyridin-1-ylium
• IUPAC Traditional name: 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-1λ^5-pyridin-1-ylium
• Synonyms: beta-NADP monosodium salt; Triphosphopyridine nucleotide monosodium salt; beta-Nicotinamide adenine dinucleotide phosphate monosodium salt; NADP单钠盐

Database IDs

• CAS Number: 1184-16-3
• EC Number: 214-664-6
• MDL Number: MFCD00036973
• Beilstein Number: 4779954

CALCULATED PROPERTIES

• Acid pKa: 0.6552737
• H Acceptors: 17
• H Donor: 7
• LogD (pH = 5.5): -13.820264
• LogD (pH = 7.4): -15.519069
• Log P: -10.446861
• Molar Refractivity: 150.6264 cm^3
• Polarizability: 60.66334 Å^3
• Polar Surface Area: 370.45 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A