MELAGATRAN MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H31N5O4.H2O
Molecular Weight	447.5279
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.NC(=N)C1=CC=C(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C3CCCCC3)C=C1

InChI

InChIKey=RWIOMIFNKVTIAA-JUOYHRLASA-N

InChI=1S/C22H31N5O4.H2O/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15;/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29);1H2/t17-,19+;/m0./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	C22H31N5O4
Molecular Weight	429.5126
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 05:09:59 UTC 2023` Edited by `admin` on `Sat Dec 16 05:09:59 UTC 2023`
Record UNII	T47TL1GDX9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MELAGATRAN MONOHYDRATE

Common Name

English

Glycine, N-[(1R)-2-[(2S)-2-[[[[4-(aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]-, monohydrate

Systematic Name

English

Code System Code Type Description

FDA UNII

T47TL1GDX9