MPC-0767 MONOMESYLATE MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H30BrN7O5S.CH4O3S.H2O
Molecular Weight	734.64
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of MPC-0767 MONOMESYLATE MONOHYDRATE

Structure Search

SMILES

O.CS(O)(=O)=O.C[C@H](N)C(=O)O[C@@H](C)C(=O)N1CCC(CCN2C(SC3=C(Br)C=C4OCOC4=C3)=NC5=C(N)N=CN=C25)CC1

InChI

InChIKey=RAKGMCDUYMHUBZ-AXEKQOJOSA-N

InChI=1S/C25H30BrN7O5S.CH4O3S.H2O/c1-13(27)24(35)38-14(2)23(34)32-6-3-15(4-7-32)5-8-33-22-20(21(28)29-11-30-22)31-25(33)39-19-10-18-17(9-16(19)26)36-12-37-18;1-5(2,3)4;/h9-11,13-15H,3-8,12,27H2,1-2H3,(H2,28,29,30);1H3,(H,2,3,4);1H2/t13-,14-;;/m0../s1

HIDE SMILES / InChI

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

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

Molecular Formula	C25H30BrN7O5S
Molecular Weight	620.519
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:04:00 UTC 2023` Edited by `admin` on `Sat Dec 16 15:04:00 UTC 2023`
Record UNII	40V9V7AI68
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MPC-0767 MONOMESYLATE MONOHYDRATE

Code

English

(S)-1-(4-(2-(6-AMINO-8-((6-BROMOBENZO(D)(1,3)DIOXOL-5-YL)THIO)- 9H-PURIN-9-YL)ETHYL)PIPERIDIN-1-YL)-1-OXOPROPAN-2-YL L-ALANINATE METHANESULFONATE, HYDRATE

Systematic Name

English

L-ALANINE, (1S)-2-(4-(2-(6-AMINO-8-((6-BROMO-1,3-BENZODIOXOL-5-YL)THIO)-9H-PURIN-9-YL)ETHYL)-1-PIPERIDINYL)-1-METHYL-2-OXOETHYL ESTER METHANESULFONATE, HYDRATE

Systematic Name

English

Code System Code Type Description

FDA UNII

40V9V7AI68

Created by admin on Sat Dec 16 15:04:01 UTC 2023 , Edited by admin on Sat Dec 16 15:04:01 UTC 2023

PRIMARY

PUBCHEM

134823890

Created by admin on Sat Dec 16 15:04:01 UTC 2023 , Edited by admin on Sat Dec 16 15:04:01 UTC 2023

PRIMARY

CAS

1310540-32-9

Created by admin on Sat Dec 16 15:04:01 UTC 2023 , Edited by admin on Sat Dec 16 15:04:01 UTC 2023

PRIMARY

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