NIRAPARIB TOSYLATE ANHYDROUS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H20N4O.C7H8O3S
Molecular Weight	492.59
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of NIRAPARIB TOSYLATE ANHYDROUS

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.NC(=O)C2=CC=CC3=CN(N=C23)C4=CC=C(C=C4)[C@@H]5CCCNC5

InChI

InChIKey=LCPFHXWLJMNKNC-PFEQFJNWSA-N

InChI=1S/C19H20N4O.C7H8O3S/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10)/t14-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

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

Molecular Formula	C19H20N4O
Molecular Weight	320.3883
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:47:04 UTC 2023` Edited by `admin` on `Sat Dec 16 08:47:04 UTC 2023`
Record UNII	75KE12AY9U
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NIRAPARIB TOSYLATE ANHYDROUS

Common Name

English

MK-4827 TOSYLATE

Code

English

2H-INDAZOLE-7-CARBOXAMIDE, 2-(4-(3S)-3-PIPERIDINYLPHENYL)-, 4-METHYLBENZENESULFONATE (1:1)

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID801026487