METHOTREXATE MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H22N8O5.H2O
Molecular Weight	472.4546
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI

InChIKey=FPJYMUQSRFJSEW-ZOWNYOTGSA-N

InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2/t13-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C20H22N8O5
Molecular Weight	454.4393
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:23:02 UTC 2023` Edited by `admin` on `Sat Dec 16 11:23:02 UTC 2023`
Record UNII	84DMZ3IHO0
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

METHOTREXATE MONOHYDRATE

Common Name

English

METHOTREXATE MONOHYDRATE [MI]

Common Name

English

L-GLUTAMIC ACID, N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-, HYDRATE (1:1)

Common Name

English

Code System Code Type Description

CAS

6745-93-3