5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C16H20ClFN2O6 — CID 174035988

IUPAC5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(OCC=C2CCCC2)c(Cl)cn1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20ClFN2O6/c17-10-7-20(14-11(22)12(23)16(18,8-21)26-14)15(24)19-13(10)25-6-5-9-3-1-2-4-9/h5,7,11-12,14,21-23H,1-4,6,8H2/t11-,12+,14-,16-/m1/s1
InChIKeyGHXSQHKSRWFVQQ-FAXLKDOZSA-N
MW390.80 g/mol
LogP0.68
Rot. Bonds5

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

5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 174035988) has the molecular formula C16H20ClFN2O6 and a molecular weight of 390.80 g/mol. Its IUPAC name is 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID174035988
Molecular FormulaC16H20ClFN2O6
Molecular Weight390.80 g/mol
Exact Mass390.10
IUPAC Name5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(OCC=C2CCCC2)c(Cl)cn1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20ClFN2O6/c17-10-7-20(14-11(22)12(23)16(18,8-21)26-14)15(24)19-13(10)25-6-5-9-3-1-2-4-9/h5,7,11-12,14,21-23H,1-4,6,8H2/t11-,12+,14-,16-/m1/s1
InChIKeyGHXSQHKSRWFVQQ-FAXLKDOZSA-N
XLogP0.68
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(3-methylbut-2-enoxy)pyrimidin-2-one
CID 174036001
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one
CID 174036024
5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one
CID 167445838
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
CID 164880886
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
CID 177261190
4-amino-5-chloro-1-[(2R,3S,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118299723
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate
CID 177260929
[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
CID 177260976
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 66725718
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 174035988) is 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is O=c1nc(OCC=C2CCCC2)c(Cl)cn1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is GHXSQHKSRWFVQQ-FAXLKDOZSA-N. The full InChI is InChI=1S/C16H20ClFN2O6/c17-10-7-20(14-11(22)12(23)16(18,8-21)26-14)15(24)19-13(10)25-6-5-9-3-1-2-4-9/h5,7,11-12,14,21-23H,1-4,6,8H2/t11-,12+,14-,16-/m1/s1.
What are the key properties of 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 390.80 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 174035988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).