Isoriboflavin
Basic information
- CAS
5984-80-5- Standard SMILES
Cc1ccc2c(nc3c(=O)[nH]c(=O)nc-3n2CC(O)C(O)C(O)CO)c1C- InChIKey
LXMDIEJPPQSFFB-WDMOLILDSA-N- Molecular formula
- C17H20N4O6
- Average molar mass
- 376.4 g/mol
- Monoisotopic mass
- 376.13828437
Names & identifiers
- Preferred name
- Isoriboflavin
- IUPAC
- 6,7-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
- English name
- Riboflavin, 8-demethyl-6-methyl-
- Molecular formula
- C17H20N4O6
- Molecular weight
- 376.36
Names & synonyms
IsoriboflavinIsoriboflavine5984-80-5X 18Riboflavin, 8-demethyl-6-methyl-Riboflavine, 8-demethyl-6-methyl-5,6-Dimethyl-9-D-ribitylisoalloxazine6,7-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dioneRiboflavin Impurity QNSC 3100Isoalloxazine, 6,7-dimethyl-10-D-ribityl-SCHEMBL30176237
Show more names
DTXSID60975240NSC31006,7-dimethyl-10-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dioneNSC-3100Isoalloxazine, 6,7-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-6,7-Dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dioneIsoalloxazine,7-dimethyl-10-D-ribityl-6,5-b]quinoxaline-2,4(3H,10H)-dione
Database identifiers
- CAS
5984-80-5- PubChem CID
- 165385
- DTXSID
DTXSID60975240
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 680
Physicochemical properties
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- 9.89 · 9.89±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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