Methotrexate-alpha glutamate
Basic information
- CAS
71074-49-2- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1- InChIKey
GCHKEUJNMCBNBS-UHFFFAOYSA-N- Molecular formula
- C25H29N9O8
- Average molar mass
- 583.6 g/mol
- Monoisotopic mass
- 583.21390892
Overview
structure given in first source
Names & identifiers
- Preferred name
- Methotrexate-alpha glutamate
- IUPAC
- 2-[[4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
- English name
- methotrexate-alpha glutamate
- Molecular formula
- C25H29N9O8
- Molecular weight
- 583.55326
Names & synonyms
Meapa-glu-glu71074-49-2Methotrexate-alpha glutamateRefChem:157033L-Glutamic acid, N-(N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-alpha-glutamyl)-2-[[4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentanedioic acidDTXSID50991358SCHEMBL14027564NSC292224NSC 292224NSC-292224L-Glutamic acid,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-.alpha.-glutamyl]-
Show more names
Methotrexatealpha glutamate,Methotrexate alpha glutamateL-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-α-glutamyl- (9CI)((S)-4-carboxy-4-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)butanoyl)-L-glutamic acid
N-[2-(4-{[(4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl](methyl)amino}benzamido)-4-carboxy-1-hydroxybutylidene]glutamic acid
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 277 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 14
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 980
Physicochemical properties
- Density
- 1.539 · 1.539±0.06 g/cm3(Predicted)
- pka
- 3.15 · 3.15±0.10(Predicted)
Chemistry & industry
Applications
DescriptionMethotrexate-alpha glutamate a chemotherapy agent and immune system suppressant. It is used to treat cancer, autoimmune diseases, ectopic pregnancy, and for medical abortions. Types of cancers it is used for include breast cancer, leukemia, lung cancer, lymphoma, and osteosarcoma. Types of autoimmune diseases it is used for include psoriasis, rheumatoid arthritis, and Crohn's disease.
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Related reactions
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Compound notes
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