Home > Products > Screening Compounds P33456 > pp(Chbr)pA

pp(Chbr)pA

Catalog Number: EVT-1535929

CAS Number: 97474-27-6

Molecular Formula: C11H17BrN5O12P3

Molecular Weight: 584.1 g/mol

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Product Introduction

Properties

CAS Number

97474-27-6

Product Name

pp(Chbr)pA

IUPAC Name

[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[bromo-[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid

Molecular Formula

C11H17BrN5O12P3

Molecular Weight

584.1 g/mol

InChI

InChI=1S/C11H17BrN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10?,11?/m1/s1

InChI Key

SZDDAIIYYHYDHQ-PMTYRTFJSA-N

SMILES

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(C(P(=O)(O)OP(=O)(O)O)Br)O)O)O)N

Synonyms

5'-adenylyl (alpha,beta-bromomethylene)diphosphonate
5'-adenylyl (alpha,beta-bromomethylene)diphosphonate, p(CHBr)ppA
alpha,beta-bromomethylene-ATP
pp(CHBr)pA

Canonical SMILES

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(C(P(=O)(O)OP(=O)(O)O)Br)O)O)O)N

Isomeric SMILES

C1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(C(P(=O)(O)OP(=O)(O)O)Br)O)O)O)N

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