potassium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

• ChemBase ID: 105851
• Molecular Formular: C21H27KN7O17P3
• Molecular Mass: 781.495363
• Monoisotopic Mass: 781.03133401
• SMILES: [K+].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-].[K+]
• InChI: InChI=1S/C21H28N7O17P3.K/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
• InChIKey: YUTBYWSDZWYADH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68141-45-7
• PubChem SID: 162093861
• PubChem CID: 43835320

CALCULATED PROPERTIES

• Acid pKa: 0.6620108
• H Acceptors: 17
• H Donor: 7
• LogD (pH = 5.5): -13.794226
• LogD (pH = 7.4): -15.51892
• Log P: -11.463356
• 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

• Melting Point: 175-178°C

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02194777

Potassium Salt
Purity: 97%