CAS 108321-28-4|α-NADPH|[5-(6-aminopurin-9-yl)-2-{[({[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy...

General Information

Structure

Molecular Formula

C₂₁H₃₀N₇NaO₁₇P₃

Molecular Mass

768.410653

Exact Mass

768.08087171

Charge

InChI

InChI=1S/C21H30N7O17P3.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-15(31)16(44-46(33,34)35)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)14(30)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);

InChIKey

JPYVMBKHHSQDKS-UHFFFAOYSA-N

Canonic Smiles

OC1C(COP(=O)(OP(=O)(OCC2OC(C(C2OP(=O)(O)O)O)n2cnc3c2ncnc3N)O)O)OC(C1O)N1C=CCC(=C1)C(=O)N.[Na]

Isomeric Smiles

c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N1C=CCC(=C1)C(=O)N)O)O)OP(=O)(O)O)O)N.[Na]

Calculated Properties

JChem

Acid pKa

0.82009774

H Acceptors

H Donor

LogD (pH = 5.5)

-10.930757

LogD (pH = 7.4)

-12.542176

Log P

-6.323914

Molar Refractivity

153.8726

Polarizability

61.291225

Polar Surface Area

364.15

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

α-NADPHα-Nicotinamide adenine dinucleotide phosphate, reduced sodium saltα-Triphosphopyridine nucleotide, reduced formα-TPNH

IUPAC Traditional name

[5-(6-aminopurin-9-yl)-2-{[({[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid sodium

IUPAC name

{[5-(6-amino-9H-purin-9-yl)-2-[({[({[5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid sodium

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

PubChem CID

MDL Number

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Properties