1-(2'-Deoxyribosyl)-2-pyrimidinone
Basic information
- CAS
22003-30-1- Standard SMILES
O=c1ncccn1[C@@H]1C[C@H](O)[C@@H](CO)O1- InChIKey
QEJOIGZDWKFVCO-RNJXMRFFSA-N- Molecular formula
- C9H12N2O4
- Average molar mass
- 212.2 g/mol
- Monoisotopic mass
- 212.07970687
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-(2'-Deoxyribosyl)-2-pyrimidinone
- IUPAC
- 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
- English name
- 1-(2'-deoxyribosyl)-2-pyrimidinone
- Molecular formula
- C9H12N2O4
- Molecular weight
- 212.2
Names & synonyms
1-(2'-Deoxyribosyl)-2-pyrimidinone1-DrpoDTXSID70176443RefChem:73939DTXCID409893422003-30-1alpha-2'-Deoxy Zebularine68780-64-31-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one1-(beta-D-Deoxyribofuranosyl)-2-pyrimidinone2(1H)-Pyrimidinone, 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-beta-2-Deoxy Zebularine
Show more names
β-2’-Deoxy Zebularine(2-aminoethyl)[4-(3,4-dichlorophenoxy)butyl]amine2(1H)-Pyrimidinone, 1-(2-deoxy-β-D-erythro-pentofuranosyl)-1-(2-Deoxy-β-D-erythro -pentofuranosyl)-2(1H ) -pyrimidinone
SCHEMBL87172671-(2-Deoxy-a-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone1-(2-Deoxy-alpha-D-erythro-pentofuranosyl)pyrimidin-2(1H)-one
Database identifiers
- CAS
22003-30-1- PubChem CID
- 3082201
- DTXSID
DTXSID70176443- Nikkaji
- J3.382.056I
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 82.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Melting point
- 138 · 138-140 °C
- Boiling point
- 450.2 · 450.2±55.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 14.03 · 14.03±0.60(Predicted)
Chemistry & industry
Applications
Usesβ-2’-Deoxy Zebularine is a metabolite of Zebularine (Z276000) and can be used as an inhibitor of human deoxycytidylate deaminase.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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