Basic information
- CAS
39271-61-9- Standard SMILES
Nc1nc(N)c2nc(CNCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1- InChIKey
DSQDEAFTKORRSV-ZDUSSCGKSA-N- Molecular formula
- C20H22N8O5
- Average molar mass
- 454.4 g/mol
- Monoisotopic mass
- 454.17131583
Names & identifiers
- Preferred name
- Isohomoaminopterin
- IUPAC
- (2S)-2-[[4-[[(2,4-diaminopteridin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid
Names & synonyms
Isohomoaminopterin39271-61-9N-(4-((((2,4-Diamino-6-pteridinyl)methyl)amino)methyl)benzoyl)-L-glutamic acidRefChem:149422(2S)-2-[[4-[[(2,4-diaminopteridin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acidDTXSID10960020N-[4-({[(4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}methyl)benzoyl]-L-glutamic acidN-[4-({[(4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}methyl)benzoyl]glutamic acid
Database identifiers
- CAS
39271-61-9- PubChem CID
- 190992
- DTXSID
DTXSID10960020
Properties
Computed structural properties
- XLogP
- -4.9
- Topological polar surface area
- 219 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 689
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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