T-0902611 P-TOLUENESULFONATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C13H16N6O3.C7H8O3S
Molecular Weight	476.506
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of T-0902611 P-TOLUENESULFONATE

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.C[C@H]2COCCN2C3=NC(C)=C(C(=N3)N4C=CN=C4)[N+]([O-])=O

InChI

InChIKey=JXAGNHCKZLVEJT-FVGYRXGTSA-N

InChI=1S/C13H16N6O3.C7H8O3S/c1-9-7-22-6-5-18(9)13-15-10(2)11(19(20)21)12(16-13)17-4-3-14-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,8-9H,5-7H2,1-2H3;2-5H,1H3,(H,8,9,10)/t9-;/m0./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	C13H16N6O3
Molecular Weight	304.3045
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 11:28:25 GMT 2023` Edited by `admin` on `Sat Dec 16 11:28:25 GMT 2023`
Record UNII	T6R3737VUZ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

T-0902611 P-TOLUENESULFONATE

Code

English

(3S)-4-(4-IMIDAZOL-1-YL-6-METHYL-5-NITRO-PYRIMIDIN-2-YL)-3-METHYL-MORPHOLINE 4-METHYLBENZENESULFONIC ACID

Systematic Name

English

2-(3S-3-METHYLMORPHOLINO)-4-(IMIDAZOL-1-YL)-6-METHYL-5-NITROPYRIMIDINE P-TOLUENESULFONATE

Systematic Name

English

T-902611 P-TOLUENESULFONATE

Code

English

MORPHOLINE, 4-(4-(1H-IMIDAZOL-1-YL)-6-METHYL-5-NITRO-2-PYRIMIDINYL)-3-METHYL-, (3S)-, 4-METHYLBENZENESULFONATE (1:1)

Systematic Name

English

T-611 P-TOLUENESULFONATE

Code

English

Code System Code Type Description

CAS

350595-62-9

Created by admin on Sat Dec 16 11:28:25 GMT 2023 , Edited by admin on Sat Dec 16 11:28:25 GMT 2023

PRIMARY

FDA UNII

T6R3737VUZ

Created by admin on Sat Dec 16 11:28:25 GMT 2023 , Edited by admin on Sat Dec 16 11:28:25 GMT 2023

PRIMARY

PUBCHEM

9869580

Created by admin on Sat Dec 16 11:28:25 GMT 2023 , Edited by admin on Sat Dec 16 11:28:25 GMT 2023

PRIMARY

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T-0902611

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Comments:

Chemical synthesis of compound.