Basic information
- CAS
122594-35-8- Standard SMILES
CC(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1- InChIKey
SEJWECNFKLVVFC-HQVZTVAUSA-N- Molecular formula
- C21H23N7O5
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.17606686
Overview
RN and structure given in first source
Names & identifiers
- Preferred name
- 9-Methyl-10-deazaminopterin
- IUPAC
- (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid
- English name
- 9-methyl-10-deazaminopterin
- Molecular formula
- C21H23N7O5
- Molecular weight
- 453.45122
Names & synonyms
9-Methyl-10-deazaminopterin122594-35-8RefChem:108008N-(4-(2-(2,4-Diamino-6-pteridinyl)propyl)benzoyl)-L-glutamic acidDTXSID40924211L-Glutamic acid, N-(4-(2-(2,4-diamino-6-pteridinyl)propyl)benzoyl)-N-{4-[2-(4-Amino-2-imino-2,3-dihydropteridin-6-yl)propyl]benzoyl}-L-glutamic acidN-{4-[2-(4-Amino-2-imino-2,3-dihydropteridin-6-yl)propyl]benzoyl}glutamic acid
Database identifiers
- CAS
122594-35-8- PubChem CID
- 129752
- DTXSID
DTXSID40924211
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 702
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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