3',5'-Difluoromethotrexate

HCID 97611

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Basic information

CAS: 34378-64-8
Standard SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(F)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIKey: WLGUDGOIFDAKHG-LBPRGKRZSA-N
Molecular formula: C20H20F2N8O5
Average molar mass: 490.4 g/mol
Monoisotopic mass: 490.15247209

Overview

RN given refers to (L)-isomer

Names & identifiers

Preferred name: 3',5'-Difluoromethotrexate
IUPAC: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3,5-difluorobenzoyl]amino]pentanedioic acid

Names & synonyms

3',5'-DifluoromethotrexateC13621B1AB3',5'-F2MTX34378-64-8NSC-136736L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-3,5-difluorobenzoyl)-RefChem:90254UNII-C13621B1ABSCHEMBL20228929GLUTAMIC ACID, N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)-3,5-DIFLUOROBENZOYL)-, L-(+)-N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)-3,5-DIFLUOROBENZOYL)-L-GLUTAMIC ACID

Database identifiers

CAS: 34378-64-8
PubChem CID: 97611
UNII: C13621B1AB

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 211 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 14
Rotatable bonds: 9
Heavy atoms: 35
Formal charge: 0
Complexity: 770

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