disodium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-4-(hydrogen phosphonatooxy)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

• ChemBase ID: 102329
• Molecular Formular: C21H26N7Na2O17P3
• Molecular Mass: 787.368663
• Monoisotopic Mass: 787.03934086
• SMILES: [Na+].[Na+].NC(=O)c1ccc[n+](c1)C1OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(OP(=O)(O)[O-])C2O)n2cnc3c2ncnc3N)C(O)C1O
• Canonical SMILES: OC1C(O)C(OC1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)OP(=O)(O)[O-])n1cnc2c1ncnc2N)[O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C21H28N7O17P3.2Na/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;2*+1/p-2
• InChIKey: WSDDJLMGYRLUKR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-4-(hydrogen phosphonatooxy)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
• IUPAC Traditional name: dipotassium 1-(5-{[({[5-(6-aminopurin-9-yl)-4-(hydrogen phosphonatooxy)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carbamoyl-1$l^{5}-pyridin-1-ylium
• Synonyms: β-NADP; TPN; Triphosphopyridine nucleotide; β-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE DISODIUM SALT; β-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE

Database IDs

• CAS Number: 24292-60-2
• EC Number: 246-129-8
• PubChem SID: 162088621
• PubChem CID: 44134852

CALCULATED PROPERTIES

• Acid pKa: 0.6620108
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -13.794226
• LogD (pH = 7.4): -15.51892
• Log P: -11.463356
• Molar Refractivity: 149.5047 cm^3
• Polarizability: 60.544743 Å^3
• Polar Surface Area: 373.28 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 175-178°C

Safety Information

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

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02194715

Cell Culture Reagent
Purity: 98-100%

MP Biomedicals - 02101166

Purity: 98-100%
This product will meet or exceed NRC specifications.