Basic information
- CAS
98896-90-3- Standard SMILES
O=[N+]([O-])c1ccc2ccc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc4ccc1c2c43- InChIKey
NJHOPXVNTUWAOM-RECXWPGBSA-N- Molecular formula
- C22H19NO8
- Average molar mass
- 425.4 g/mol
- Monoisotopic mass
- 425.11106656
Names & identifiers
- Preferred name
- beta-D-Glucopyranoside, 6-nitro-1-pyrenyl
- IUPAC
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
Names & synonyms
98896-90-3beta-D-Glucopyranoside, 6-nitro-1-pyrenyl6-Nitropyren-1-yl hexopyranosideDTXSID309130136-Nitropyren-1-yl beta-D-glucopyranoside
Database identifiers
- CAS
98896-90-3- PubChem CID
- 150503
- DTXSID
DTXSID30913013
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 672
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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