disodium [5-(3-carbamoyl-1,4-dihydropyridin-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: 102331
• Molecular Formular: C21H27N7Na2O14P2
• Molecular Mass: 709.404642
• Monoisotopic Mass: 709.0886604
• SMILES: [Na+].[Na+].NC(=O)C1=CN(C=CC1)C1OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(O)C2O)n2cnc3c2ncnc3N)C(O)C1O
• Canonical SMILES: OC1C(O)C(OC1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)[O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C21H29N7O14P2.2Na/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;;/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);;/q;2*+1/p-2
• InChIKey: QRGNQKGQENGQSE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [5-(3-carbamoyl-1,4-dihydropyridin-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-carbamoyl-4H-pyridin-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: 162088483
• PubChem CID: 12598256

CALCULATED PROPERTIES

• Acid pKa: -7.0347695
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): -8.260936
• LogD (pH = 7.4): -8.57728
• Log P: -6.471756
• Molar Refractivity: 140.7563 cm^3
• Polarizability: 56.47071 Å^3
• Polar Surface Area: 323.28 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: ≥99%

DETAILS

MP Biomedicals - 02101168

Disodium Salt
Purity: 99+%
A very highly purified form of NADH.
We know of no one else offering this grade commercially.