[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen sulfate
Basic information
- CAS
1107-62-6- Standard SMILES
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)COS(=O)(=O)O)c2cc1C- InChIKey
RUUGCTAFWMEMDH-MBNYWOFBSA-N- Molecular formula
- C17H20N4O9S
- Average molar mass
- 456.4 g/mol
- Monoisotopic mass
- 456.0950994
Names & identifiers
- Preferred name
- [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen sulfate
- IUPAC
- [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen sulfate
Names & synonyms
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen sulfateSCHEMBL8649135-Deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-O-sulfo-D-ribitol
Database identifiers
- CAS
1107-62-6- PubChem CID
- 150882
- DTXSID
DTXSID00149362
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 900
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Compound notes
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