Basic information
- Standard SMILES
CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3cc(F)ccc3s1)c(=O)n2C- InChIKey
KRBCIDXKAMRRJN-UHFFFAOYSA-N- Molecular formula
- C18H13BrFN5O2S
- Average molar mass
- 462.3 g/mol
- Monoisotopic mass
- 460.99574
Names & identifiers
- Preferred name
- 1-[(5-Fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine
- IUPAC
- 8-bromo-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methylpurine-2,6-dione
Names & synonyms
SCHEMBL16666536KRBCIDXKAMRRJN-UHFFFAOYSA-N1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine
Database identifiers
- PubChem CID
- 118035233
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 99.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 729
Related reactions
2 records
Compound notes
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