Bromochloromethotrexate

(2S)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

CAS: 6914-12-1

Molecular Formula	`C20H20BrClN8O5`
Molecular Weight	567.8 g/mol
Topological Polar Surface Area	211.0 A2
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	12
Rotatable Bonds	9
Exact Mass	566.04285
Heavy Atoms	35
Complexity	784.0

Chemical Identifiers

CAS Number	6914-12-1
SMILES	`CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Br)C(=O)NC(CCC(=O)O)C(=O)O)Cl`
InChIKey	`AKDWTVCYSZSYQZ-LBPRGKRZSA-N`

📖 Product Overview

Bromochloromethotrexate (CAS: 6914-12-1) is a chemical compound with molecular formula C20H20BrClN8O5 and molecular weight 567.8 g/mol. Its IUPAC systematic name is (2S)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid. Topological Polar Surface Area 211.0 A2 Hydrogen Bond Donors 5 Hydrogen Bond Acceptors 12 Rotatable Bonds 9 Exact Mass 566.04285 Heavy Atoms 35 Complexity 784.0 InChI Key: AKDWTVCYSZSYQZ-LBPRGKRZSA-N. SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Br)C(=O)NC(CCC(=O)O)C(=O)O)Cl.

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