tetrasodium [5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase ID: 102330
• Molecular Formular: C21H26N7Na4O17P3
• Molecular Mass: 833.348203
• Monoisotopic Mass: 833.01887942
• SMILES: [Na+].[Na+].[Na+].[Na+].NC(=O)C1=CN(C=CC1)C1OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(OP(=O)([O-])[O-])C2O)n2cnc3c2ncnc3N)C(O)C1O
• Canonical SMILES: OC1C(O)C(OC1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N)[O-])[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C21H30N7O17P3.4Na/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;;;;/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);;;;/q;4*+1/p-4
• InChIKey: WYWWVJHQDVCHKF-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium [5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC Traditional name: tetrapotassium [5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
• Synonyms: 8-NADPH 4Na; TPNH; β-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE REDUCED TETRASODIUM SALT; β-NADPH; β-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE REDUCED

Database IDs

• CAS Number: 2646-71-1
• EC Number: 220-163-3
• PubChem SID: 162088622
• PubChem CID: 12598259

CALCULATED PROPERTIES

• Acid pKa: 0.6620115
• H Acceptors: 18
• H Donor: 5
• LogD (pH = 5.5): -10.961866
• LogD (pH = 7.4): -12.689183
• Log P: -7.4556303
• Molar Refractivity: 149.3858 cm^3
• Polarizability: 60.81711 Å^3
• Polar Surface Area: 375.47 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Store Under Nitrogen, Protect from light

Product Information

• Purity: 95-97%; 98%

DETAILS

MP Biomedicals - 02151742

Tetrasodium Salt
Purity: 95-97%
Chemically reduced. Meets or exceeds NRC specifications. Offered as an economical alternative to NADPH 101167.

MP Biomedicals - 02101167

Purity: 98%
Prepared by chemical reduction of NADP.