Atazanavir sulfate CRS

Analyte Name

Atazanavir Sulfate

CAS Number

229975-97-7

Molecular Formula

C38 H52 N6 O7 . H2 O4 S

Molecular Weight

802.93

Accurate Mass

802.3571

SMILES

COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.OS(=O)(=O)O

InChI

InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28, 1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47), (H2,1,2,3,4)/t29-,30-,31+,32+, /m0./s1

IUPAC

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;sulfuric acid

Alternate CAS Number

Free base: 198904-31-3

Storage Temperature

2-8C Fridge/Coldroom

Shipping Temperature

Room Temperature

Country of Origin

FRANCE

Product Type

API

Product Format

Neat

API Family

Atazanavir Sulfate