CAS 2646-71-1|β-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE REDUCED|tetrapotassium [5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphon...

General Information

Structure

Molecular Formula

C₂₁H₂₆N₇Na₄O₁₇P₃

Molecular Mass

833.348203

Exact Mass

833.01887942

Charge

InChI

InChI=1S/C21H30N7O17P3.4Na/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;;;;/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);;;;/q;4*+1/p-4

InChIKey

WYWWVJHQDVCHKF-UHFFFAOYSA-J

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

0.6620115

H Acceptors

H Donor

LogD (pH = 5.5)

-10.961866

LogD (pH = 7.4)

-12.689183

Log P

-7.4556303

Molar Refractivity

149.3858

Polarizability

60.81711

Polar Surface Area

375.47

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

β-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE REDUCEDβ-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE REDUCED TETRASODIUM SALT8-NADPH 4Naβ-NADPHTPNH

IUPAC Traditional name

tetrapotassium [5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

IUPAC name

tetrasodium [5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties