PINOMETOSTAT TRIHYDRATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C30H42N8O3.3H2O
Molecular Weight	616.7521
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.O.CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)N=CN=C23)[C@@H]4C[C@H](CCC5=NC6=CC(=CC=C6N5)C(C)(C)C)C4

InChI

InChIKey=UQPFPXXVGVCSCX-MIFIOKNMSA-N

InChI=1S/C30H42N8O3.3H2O/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23;;;/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33);3*1H2/t17-,19+,22-,25-,26-,29-;;;/m1.../s1

HIDE SMILES / InChI

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	C30H42N8O3
Molecular Weight	562.7063
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 07:42:57 UTC 2023` Edited by `admin` on `Sat Dec 16 07:42:57 UTC 2023`
Record UNII	RHP89XVN70
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PINOMETOSTAT TRIHYDRATE

Common Name

English

ADENOSINE, 5'-DEOXY-5'-((CIS-3-(2-(6-(1,1-DIMETHYLETHYL)-1H-BENZIMIDAZOL-2-YL)ETHYL)CYCLOBUTYL)(1-METHYLETHYL)AMINO)-, HYDRATE (1:3)

Systematic Name

English

Code System Code Type Description

CAS

1643929-61-6