5-Amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
Basic information
- CAS
64801-56-5- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(N)=O)C(=O)O)cc1- InChIKey
YFSVPBJUHQLTIQ-UHFFFAOYSA-N- Molecular formula
- C20H23N9O4
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.18730025
Names & identifiers
- Preferred name
- 5-Amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
- IUPAC
- 5-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
- English name
- methotrexate-gamma-monoamide
- Molecular formula
- C20H23N9O4
- Molecular weight
- 453.45
Names & synonyms
5-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acidCHEMBL4408574-Carbamoyl-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyric acidBDBM50028533NSC263162NSC-263162Replaced CAS registry number(s): 72973-93-4L-Glutamine,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-methotrexate-gamma-monoamideMethotrexategammamonoamide,Methotrexate gamma monoamideL-Glutamine, N2-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
Database identifiers
- CAS
64801-56-5- PubChem CID
- 429689
- ChEMBL
CHEMBL440857
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 216 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 703
Chemistry & industry
Applications
DescriptionMethotrexate-gamma-monoamide is a Methotrexate analog.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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