3'-BROMO-5'-CHLOROMETHOTREXATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H20BrClN8O5
Molecular Weight	567.78
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3'-BROMO-5'-CHLOROMETHOTREXATE

Structure Search

SMILES

CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C3=C(Cl)C=C(C=C3Br)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI

InChIKey=AKDWTVCYSZSYQZ-LBPRGKRZSA-N

InChI=1S/C20H20BrClN8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C20H20BrClN8O5
Molecular Weight	567.78
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:03:43 GMT 2025` Edited by `admin` on `Mon Mar 31 22:03:43 GMT 2025`
Record UNII	89MS4IXM22
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NSC-98579

Preferred Name

English

3'-BROMO-5'-CHLOROMETHOTREXATE

Common Name

English

BROMOCHLOROMETHOTREXATE

Common Name

English

N-(3-BROMO-5-CHLORO-4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-L-GLUTAMIC ACID

Systematic Name

English

L-GLUTAMIC ACID, N-(3-BROMO-5-CHLORO-4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-

Systematic Name

English

Code System Code Type Description

NSC

98579

Created by admin on Mon Mar 31 22:03:43 GMT 2025 , Edited by admin on Mon Mar 31 22:03:43 GMT 2025

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CAS

6914-12-1

Created by admin on Mon Mar 31 22:03:43 GMT 2025 , Edited by admin on Mon Mar 31 22:03:43 GMT 2025

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PUBCHEM

72439

Created by admin on Mon Mar 31 22:03:43 GMT 2025 , Edited by admin on Mon Mar 31 22:03:43 GMT 2025

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FDA UNII

89MS4IXM22

Created by admin on Mon Mar 31 22:03:43 GMT 2025 , Edited by admin on Mon Mar 31 22:03:43 GMT 2025

PRIMARY