Ro-31-8220 mesylate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C25H23N5O2S.CH4O3S
Molecular Weight	553.653
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CS(O)(=O)=O.CN1C=C(C2=CC=CC=C12)C3=C(C(=O)NC3=O)C4=CN(CCCSC(N)=N)C5=CC=CC=C45

InChI

InChIKey=SAWVGDJBSPLRRB-UHFFFAOYSA-N

InChI=1S/C25H23N5O2S.CH4O3S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20;1-5(2,3)4/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32);1H3,(H,2,3,4)

HIDE SMILES / InChI

Molecular Formula	C25H23N5O2S
Molecular Weight	457.547
Charge	0
Count

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

Molecular Formula	CH4O3S
Molecular Weight	96.106
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 `Sat Dec 16 19:54:07 UTC 2023` Edited by `admin` on `Sat Dec 16 19:54:07 UTC 2023`
Record UNII	3JPC9J3C82
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Ro-31-8220 mesylate

Code

English

Methanesulfonic acid 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate

Systematic Name

English

Ro-31-8220 methanesulfonate

Common Name

English

Carbamimidothioic acid, 3-[3-[2,5-dihydro-4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl]-1H-indol-1-yl]propyl ester, methanesulfonate (1:1)

Systematic Name

English

Ro 31-8220 mesylate

Common Name

English

Carbamimidothioic acid, 3-[3-[2,5-dihydro-4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl]-1H-indol-1-yl]propyl ester, monomethanesulfonate

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID00896763

Created by admin on Sat Dec 16 19:54:07 UTC 2023 , Edited by admin on Sat Dec 16 19:54:07 UTC 2023

PRIMARY

PUBCHEM

11628205

Created by admin on Sat Dec 16 19:54:07 UTC 2023 , Edited by admin on Sat Dec 16 19:54:07 UTC 2023

PRIMARY

CAS

138489-18-6

Created by admin on Sat Dec 16 19:54:07 UTC 2023 , Edited by admin on Sat Dec 16 19:54:07 UTC 2023

PRIMARY

FDA UNII

3JPC9J3C82

Created by admin on Sat Dec 16 19:54:07 UTC 2023 , Edited by admin on Sat Dec 16 19:54:07 UTC 2023

PRIMARY

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