1-(2,3-Dideoxy-2-fluoropentofuranosyl)cytosine
Basic information
- CAS
119555-47-4- Standard SMILES
Nc1ccn([C@@H]2O[C@H](CO)C[C@@H]2F)c(=O)n1- InChIKey
LTDCCBLBAQXNKP-VMHSAVOQSA-N- Molecular formula
- C9H12FN3O3
- Average molar mass
- 229.21 g/mol
- Monoisotopic mass
- 229.08626942
Overview
has antiviral activity against HIV-1; structure given in first source; RN given refers to (beta-D-threo)-isomer
Names & identifiers
- Preferred name
- 1-(2,3-Dideoxy-2-fluoropentofuranosyl)cytosine
- IUPAC
- 4-amino-1-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
- English name
- 1-(2,3-dideoxy-2-fluoropentofuranosyl)cytosine
- Molecular formula
- C9H12FN3O3
- Molecular weight
- 229.21
Names & synonyms
119555-47-41-(2,3-Dideoxy-2-fluoropentofuranosyl)cytosine2,3-Ddfpc2'-F-dd-Ara-C5WL0APL62E2'-Fluoro-2',3'-dideoxyarabinosylcytosineRefChem:907164DDG-39FddC1-(2,3-Dideoxy-2-fluoro-beta-D-threo-pentofuranosyl)cytosineRo 31-68401-(2',3'-Dideoxy-2'-fluoro-.beta.-D-threo-pentofuranosyl)cytosine
Show more names
DDG-39, 10 mM in DMSO1-(2,3-Dideoxy-2-fluoro-β-D-threo-pentofuranosyl)cytosine2(1H)-Pyrimidinone, 4-amino-1-(2,3-dideoxy-2-fluoro-β-D-threo-pentofuranosyl)-
2(1H)-Pyrimidinone, 4-amino-1-(2,3-dideoxy-2-fluoro-.beta.-d-threo-pentofuranosyl)-Ro-31-68402'-F-ddaraC2FDDCUNII-5WL0APL62E4-amino-1-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one2-FLUORODIDEOXYCYTIDINEorb1741428
Database identifiers
- CAS
119555-47-4- PubChem CID
- 64990
- DTXSID
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 358
Experimental & physicochemical properties
LogP-1.18
Physicochemical properties
- Melting point
- 205 · 205-206 °C(Solvent: Ethanol)
- Boiling point
- 418.046 · 418.046±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.676 · 1.676±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.438 · 14.438±0.10(predicted)
- FDA UNII
- 5 WL0APL62E · 5WL0APL62E
Chemistry & industry
Applications
UsesRo 31-6840 is an active compound.
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