4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one

C10H11F2IN2O4 — CID 175951358

IUPAC4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(F)ccn1[C@@H]1O[C@@](CO)(CI)[C@@H](O)[C@@H]1F
InChIInChI=1S/C10H11F2IN2O4/c11-5-1-2-15(9(18)14-5)8-6(12)7(17)10(3-13,4-16)19-8/h1-2,6-8,16-17H,3-4H2/t6-,7-,8+,10+/m0/s1
InChIKeyZBXVUSQDDJMJRX-QHOPCYEYSA-N
MW388.11 g/mol
LogP-0.22
Rot. Bonds3

About 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one

4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 175951358) has the molecular formula C10H11F2IN2O4 and a molecular weight of 388.11 g/mol. Its IUPAC name is 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID175951358
Molecular FormulaC10H11F2IN2O4
Molecular Weight388.11 g/mol
Exact Mass387.97
IUPAC Name4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(F)ccn1[C@@H]1O[C@@](CO)(CI)[C@@H](O)[C@@H]1F
InChIInChI=1S/C10H11F2IN2O4/c11-5-1-2-15(9(18)14-5)8-6(12)7(17)10(3-13,4-16)19-8/h1-2,6-8,16-17H,3-4H2/t6-,7-,8+,10+/m0/s1
InChIKeyZBXVUSQDDJMJRX-QHOPCYEYSA-N
XLogP-0.22
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118878411
4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155149152
4-fluoro-1-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 57270689
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 157180167
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262
4-amino-1-[(2R,3S,4R,5R)-5-(2-azidoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155466139

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one (CID 175951358) is 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one is O=c1nc(F)ccn1[C@@H]1O[C@@](CO)(CI)[C@@H](O)[C@@H]1F.
What is the InChIKey of 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is ZBXVUSQDDJMJRX-QHOPCYEYSA-N. The full InChI is InChI=1S/C10H11F2IN2O4/c11-5-1-2-15(9(18)14-5)8-6(12)7(17)10(3-13,4-16)19-8/h1-2,6-8,16-17H,3-4H2/t6-,7-,8+,10+/m0/s1.
What are the key properties of 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one?
4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 388.11 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 175951358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).