Basic information
- CAS
89469-09-0- Standard SMILES
COc1cc(C(=O)O)ccc1-c1nc2ncncc2[nH]1- InChIKey
VSQNFMDYIRSNSX-UHFFFAOYSA-N- Molecular formula
- C13H10N4O3
- Average molar mass
- 270.24 g/mol
- Monoisotopic mass
- 270.07529019
Names & identifiers
- Preferred name
- 3-Methoxy-4-(1H-purin-8-yl)benzoic acid
- IUPAC
- 3-methoxy-4-(7H-purin-8-yl)benzoic acid
Names & synonyms
3-Methoxy-4-(1H-purin-8-yl)benzoic acid89469-09-0SCHEMBL10743941DTXSID105347003-methoxy-4-(7H-purin-8-yl)benzoic acid
Database identifiers
- CAS
89469-09-0- PubChem CID
- 13284530
- DTXSID
DTXSID10534700
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 368
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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