Basic information
- CAS
8066-49-7- Standard SMILES
Cc1cc(=O)n(-c2ccccc2)n1C.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]- InChIKey
XCRAFTGAMMSJLO-UHFFFAOYSA-K- Molecular formula
- C25H27N6O10-3
- Average molar mass
- 571.5 g/mol
- Monoisotopic mass
- 571.17886608
Names & identifiers
- Preferred name
- 1,5-Dimethyl-2-phenylpyrazol-3-one;2-hydroxypropane-1,2,3-tricarboxylate;1,3,7-trimethylpurine-2,6-dione
- IUPAC
- 1,5-dimethyl-2-phenylpyrazol-3-one;2-hydroxypropane-1,2,3-tricarboxylate;1,3,7-trimethylpurine-2,6-dione
Database identifiers
- CAS
8066-49-7- PubChem CID
- 71477
Properties
Computed structural properties
- Topological polar surface area
- 223 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 41
- Formal charge
- -3
- Complexity
- 770
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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