DARUNAVIR DIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H37N3O7S.2H2O
Molecular Weight	583.694
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](CC3=CC=CC=C3)[C@H](O)CN(CC(C)C)S(=O)(=O)C4=CC=C(N)C=C4

InChI

InChIKey=QBRFTVBGMDIHGZ-OCMLJPQKSA-N

InChI=1S/C27H37N3O7S.2H2O/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;;/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);2*1H2/t22-,23-,24+,25-,26+;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	C27H37N3O7S
Molecular Weight	547.664
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 17:50:54 UTC 2023` Edited by `admin` on `Fri Dec 15 17:50:54 UTC 2023`
Record UNII	KPC4NRB25L
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DARUNAVIR DIHYDRATE

Common Name

English

DARUNAVIR HYDRATE

Preferred Name

English

CARBAMIC ACID, N-((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-, (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTER, HYDRATE (1:2)

Systematic Name

English

TMC-114 HYDRATE

Common Name

English

TMC114 HYDRATE

Common Name

English

Code System Code Type Description

CAS

2281870-65-1