Basic information
- CAS
53661-94-2- Standard SMILES
Nc1nc(N)c2nc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1- InChIKey
IZMQQJRPFCPPQS-NSHDSACASA-N- Molecular formula
- C19H20N8O5
- Average molar mass
- 440.4 g/mol
- Monoisotopic mass
- 440.15566577
Overview
structure
Names & identifiers
- Preferred name
- Isoaminopterin
- IUPAC
- (2S)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
Names & synonyms
Isoaminopterin4-Aminoisofolic acidIso-Aminopterin4-Amino-4-deoxyisopteroic acid53661-94-2N-(4-(((2,4-Diamino-6-pteridinyl)amino)methyl)benzoyl)-L-glutamic acidRefChem:148991NSC 211519
Database identifiers
- CAS
53661-94-2- PubChem CID
- 99323
- ChEMBL
CHEMBL11133
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 219 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 674
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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