Ethyl 4-{[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino}benzoate
Basic information
- CAS
6743-02-8- Standard SMILES
CCOC(=O)c1ccc(NCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1- InChIKey
SUYJKYQBSWZJRO-UHFFFAOYSA-N- Molecular formula
- C17H19N5O4
- Average molar mass
- 357.4 g/mol
- Monoisotopic mass
- 357.1437041
Names & identifiers
- Preferred name
- Ethyl 4-{[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino}benzoate
- IUPAC
- ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylamino]benzoate
Names & synonyms
6743-02-8ethyl 4-{[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino}benzoateNSC82459DTXSID20292425NSC-82459
Database identifiers
- CAS
6743-02-8- PubChem CID
- 256121
- DTXSID
DTXSID20292425
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 563
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Compound notes
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