M-((3-CHLORO-4-(3-(2,4,6-TRIAMINO-5-PYRIMIDINYL)PROPOXY)PHENYL)CARBAMOYL)BENZENESULFONYL FLUORIDE MONOETHANESULFONATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C20H20ClFN6O4S.C2H6O3S
Molecular Weight	605.059
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of M-((3-CHLORO-4-(3-(2,4,6-TRIAMINO-5-PYRIMIDINYL)PROPOXY)PHENYL)CARBAMOYL)BENZENESULFONYL FLUORIDE MONOETHANESULFONATE

Structure Search

SMILES

CCS(O)(=O)=O.NC1=NC(N)=C(CCCOC2=CC=C(NC(=O)C3=CC(=CC=C3)S(F)(=O)=O)C=C2Cl)C(N)=N1

InChI

InChIKey=PBVSJONUWIGRKU-UHFFFAOYSA-N

InChI=1S/C20H20ClFN6O4S.C2H6O3S/c21-15-10-12(26-19(29)11-3-1-4-13(9-11)33(22,30)31)6-7-16(15)32-8-2-5-14-17(23)27-20(25)28-18(14)24;1-2-6(3,4)5/h1,3-4,6-7,9-10H,2,5,8H2,(H,26,29)(H6,23,24,25,27,28);2H2,1H3,(H,3,4,5)

HIDE SMILES / InChI

Molecular Formula	C2H6O3S
Molecular Weight	110.132
Charge	0
Count

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

Molecular Formula	C20H20ClFN6O4S
Molecular Weight	494.927
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 `Tue Apr 01 20:01:57 GMT 2025` Edited by `admin` on `Tue Apr 01 20:01:57 GMT 2025`
Record UNII	LR77ZH25N0
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NSC-114923

Preferred Name

English

M-((3-CHLORO-4-(3-(2,4,6-TRIAMINO-5-PYRIMIDINYL)PROPOXY)PHENYL)CARBAMOYL)BENZENESULFONYL FLUORIDE MONOETHANESULFONATE

Systematic Name

English

ETHANESULFONIC ACID, COMPD. WITH 3-(((3-CHLORO-4-(3-(2,4,6-TRIAMINO-5-PYRIMIDINYL)PROPOXY)PHENYL)AMINO)CARBONYL)BENZENESULFONYL FLUORIDE (1:1)

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID70945151