Product Code

TRC-B288662

CAS Number

1246818-95-0

Product Format

Neat

Molecular Formula

C44H44D4F2N8O4

Molecular Weight

794.92

Product Categories

TRC, Stable isotopes, Pharmaceutical Toxicology Reference Materials , API Reference Standards & Research Materials

Product Type

Stable Isotope Labelled, Contaminant

Unlabelled CAS Number

170985-86-1

Price and availability

48-hour USA dispatch time

Freight restricted.

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Product Information

Chemical Data

Analyte Name

O-Benzyl Posaconazole-d4

CAS Number

1246818-95-0

Molecular Formula

C44H44D4F2N8O4

Molecular Weight

794.92

Accurate Mass

794.4018

SMILES

[2H]c1c([2H])c(N2C=NN([C@@H](CC)[C@H](C)OCc3ccccc3)C2=O)c([2H])c([2H])c1N4CCN(CC4)c5ccc(OC[C@@H]6CO[C@](Cn7cncn7)(C6)c8ccc(F)cc8F)cc5

InChI

InChI=1S/C44H48F2N8O4/c1-3-42(32(2)56-25-33-7-5-4-6-8-33)54-43(55)53(31-49-54)38-12-10-36(11-13-38)50-19-21-51(22-20-50)37-14-16-39(17-15-37)57-26-34-24-44(58-27-34,28-52-30-47-29-48-52)40-18-9-35(45)23-41(40)46/h4-18,23,29-32,34,42H,3,19-22,24-28H2,1-2H3/t32-,34+,42-,44-/m0/s1/i10D,11D,12D,13D

IUPAC

2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Unlabelled CAS Number

170985-86-1

SIL Type

Deuterium

Product Data

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Product Description

Precursor to labelled Posaconazole.

References: Heeres, J., et al.: J. Med. Chem. 27, 894 (1984), Wood, P., et al.: Drug Discov. Develop., 1, 34 (1998),

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O-Benzyl Posaconazole-d4

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