CAS 606-68-8|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|β-NADH|&b...

General Information

Structure

Molecular Formula

C₂₁H₂₇N₇Na₂O₁₄P₂

Molecular Mass

709.404642

Exact Mass

709.0886604

Charge

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

Canonic Smiles

OC1C(O)C(OC1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)[O-])[O-].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].NC(=O)C1=CN(C=CC1)C1OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(O)C2O)n2cnc3c2ncnc3N)C(O)C1O

Calculated Properties

JChem

Acid pKa

-7.0347695

H Acceptors

H Donor

LogD (pH = 5.5)

-8.260936

LogD (pH = 7.4)

-8.57728

Log P

-6.471756

Molar Refractivity

140.7563

Polarizability

56.47071

Polar Surface Area

323.28

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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

Synonyms

β-NADHβ-NICOTINAMIDE ADENINE DINUCLEOTIDE REDUCED DISODIUM SALT

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

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Registration numbers

Properties