Basic information
- Standard SMILES
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.c1cc(Nc2nccc(-c3cccs3)n2)cc(OCCn2ccnc2)c1- InChIKey
BUHQNLLMKPUGBV-IFWQJVLJSA-N- Molecular formula
- C25H29N5O8S
- Average molar mass
- 559.6 g/mol
- Monoisotopic mass
- 559.17368407
Names & identifiers
- Preferred name
- N-[3-[2-(1H-Imidazol-1-yl)ethoxy]phenyl]-4-(2-thienyl)-2-pyrimidinamine monogluconate
- IUPAC
- N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Names & synonyms
SCHEMBL8547557BUHQNLLMKPUGBV-IFWQJVLJSA-NN-[3-[2-(1H-Imidazol-1-yl)ethoxy]phenyl]-4-(2-thienyl)-2-pyrimidinamine monogluconate
Database identifiers
- PubChem CID
- 67620484
Properties
Computed structural properties
- Topological polar surface area
- 232 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 599
Related reactions
1 records
Compound notes
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