CAS 68141-45-7|Triphosphopyridine nucleotide|potassium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2...

General Information

Structure

Molecular Formula

C₂₁H₂₇KN₇O₁₇P₃

Molecular Mass

781.495363

Exact Mass

781.03133401

Charge

InChI

InChI=1S/C21H28N7O17P3.K/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;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);/q;+1/p-1

InChIKey

YUTBYWSDZWYADH-UHFFFAOYSA-M

Canonic Smiles

OC1C(O)C(OC1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)OP(=O)(O)O)n1cnc2c1ncnc2N)[O-])[O-].[K+]

Isomeric Smiles

[K+].NC(=O)c1ccc[n+](c1)C1OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(OP(=O)(O)O)C2O)n2cnc3c2ncnc3N)C(O)C1O

Calculated Properties

JChem

Acid pKa

0.6620108

H Acceptors

H Donor

LogD (pH = 5.5)

-13.794226

LogD (pH = 7.4)

-15.51892

Log P

-11.463356

Molar Refractivity

150.6264

Polarizability

60.66334

Polar Surface Area

370.45

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Triphosphopyridine nucleotideβ-NADPβ-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE POTASSIUM SALTTPN

IUPAC name

potassium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

IUPAC Traditional name

potassium ion 1-(5-{[({[5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carbamoyl-1$l^{5}-pyridin-1-ylium

Names and Identifiers

Registration numbers

CAS Number

68141-45-7

PubChem CID

43835320

PubChem SID

162093861

Registration numbers

Properties

Safety Information

MSDS Link