disodium [5-(3-carbamoylpyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase ID: 105394
• Molecular Formular: C21H31N7Na2O14P2
• Molecular Mass: 713.436402
• Monoisotopic Mass: 713.11996053
• SMILES: [Na+].[Na+].NC(=O)C1CCCN(C1)C1OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
• Canonical SMILES: OC1C(O)C(OC1N1CCCC(C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)[O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C21H33N7O14P2.2Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;;/h7-11,13-16,20-21,29-32H,1-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);;/q;2*+1/p-2
• InChIKey: ODSIGKNQIIEVDX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [5-(3-carbamoylpyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC Traditional name: dipotassium [5-(3-carbamoylpyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
• Synonyms: β-NADH; β-NICOTINAMIDE ADENINE DINUCLEOTIDE REDUCED DISODIUM SALT

Database IDs

• CAS Number: 606-68-8
• EC Number: 210-123-3
• PubChem SID: 162092340
• PubChem CID: 44134853

CALCULATED PROPERTIES

• Acid pKa: 1.8574346
• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 139.7535 cm^3
• Polar Surface Area: 324.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 93-95%; 98%

DETAILS

MP Biomedicals - 02160051

Disodium Salt
Purity: 93-95%
An economically priced NADH for use where maximum purity is not critical.

MP Biomedicals - 02160050

Purity: 98%
A high purity preparation of NADH suitable for most applications.
Meets or exceeds NRC specifications.