Methotrexate alpha-aspartate
Basic information
- CAS
71074-48-1- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O)cc1- InChIKey
FACPCDZDGSEZOG-LSDHHAIUSA-N- Molecular formula
- C24H27N9O8
- Average molar mass
- 569.5 g/mol
- Monoisotopic mass
- 569.19825885
Overview
structure given in first source
Names & identifiers
- Preferred name
- Methotrexate alpha-aspartate
- IUPAC
- (2R)-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanedioic acid
Names & synonyms
Methotrexate alpha-aspartate71074-48-1RefChem:157031alpha-Aspartyl methotrexateMethotrexate alpha aspartyl esterNSC 292225L-Aspartic acid, N-(N-(4-(((2,4-diamino-6-pteridinyl)methy l)methylamino)benzoyl)-L-alpha-glutamyl)-
Database identifiers
- CAS
71074-48-1- PubChem CID
- 100376
Properties
Computed structural properties
- XLogP
- -3
- Topological polar surface area
- 277 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 13
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 963
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Related reactions
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Compound notes
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