Basic information
- CAS
6743-01-7- Standard SMILES
COC(=O)c1ccc(NCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1- InChIKey
PWOQQPXBVLIEMR-UHFFFAOYSA-N- Molecular formula
- C17H19N5O4
- Average molar mass
- 357.4 g/mol
- Monoisotopic mass
- 357.1437041
Names & identifiers
- Preferred name
- Methyl 4-{[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino}benzoate
- IUPAC
- methyl 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methylamino]benzoate
Names & synonyms
6743-01-7NSC67641methyl 4-{[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino}benzoateNCIOpen2_008375DTXSID60290243NSC-67641
Database identifiers
- CAS
6743-01-7- PubChem CID
- 249367
- DTXSID
DTXSID60290243
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 96.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 578
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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