Basic information
- Standard SMILES
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cnccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
XYCLHSGBIYQWMO-RQXATKFSSA-N- Molecular formula
- C21H21ClN2O5S
- Average molar mass
- 448.9 g/mol
- Monoisotopic mass
- 448.0859706
Names & identifiers
- Preferred name
- 1-(beta-D-glucopyranosyl)-4-chloro-3-(5-pyrazinyl-2-thienyl methyl)benzene
- IUPAC
- (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyrazin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
SCHEMBL148029XYCLHSGBIYQWMO-RQXATKFSSA-N1-(beta-D-glucopyranosyl)-4-chloro-3-(5-pyrazinyl-2-thienyl methyl)benzene1-(beta-D-glucopyranosyl)-4-chloro-3-(5-pyrazinyl-2-thienylmethyl)benzene
Database identifiers
- PubChem CID
- 58242533
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 563
Related reactions
2 records
Compound notes
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