3,4-Dihydrozebularine
Basic information
- CAS
102922-02-1- Standard SMILES
O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O- InChIKey
NVRAAJMSMZQKRW-WCTZXXKLSA-N- Molecular formula
- C9H14N2O5
- Average molar mass
- 230.22 g/mol
- Monoisotopic mass
- 230.09027155
Overview
3,4-dihydrozebularine is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It is functionally related to a zebularine.
Names & identifiers
- Preferred name
- 3,4-Dihydrozebularine
- IUPAC
- 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,6-dihydropyrimidin-2-one
- English name
- 3,4-dihydrozebularine
- Molecular formula
- C9H14N2O5
- Molecular weight
- 230.22
Names & synonyms
3,4-Dihydrozebularine1-(beta-D-ribofuranosyl)-3,4-dihydropyrimidin-2(1H)-oneCHEBI:41988dihydrozebularineRefChem:9106341-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one3,4-dihydro-1h-pyrimidin-2-one nucleosideCHEMBL12322273-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,6-dihydropyrimidin-2-one3,4-dihydro-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone1cttCHEMBL604639
Show more names
2(1H)-Pyrimidinone, 3,4-dihydro-1-β-D-ribofuranosyl-
SCHEMBL3498860DTXSID401228334BDBM50367344102922-02-1Q271204443,4-Dihydro-1-I(2)-D-ribofuranosyl-2(1H)-pyrimidinone
Database identifiers
- CAS
102922-02-1- PubChem CID
- 5288063
- DTXSID
DTXSID401228334- ChEMBL
CHEMBL1232227
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Boiling point
- 610.6 · 610.6±55.0 °C(Predicted)
- Density
- 1.542 · 1.542±0.06 g/cm3(Predicted)
- pka
- 12.34 · 12.34±0.20(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 3,4-dihydrozebularine is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It is functionally related to a zebularine.
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