1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C10H10F4N2O5 — CID 118294231

IUPAC1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2O[C@](CO)(C(F)F)C(O)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H10F4N2O5/c11-6(12)9(3-17)5(19)10(13,14)7(21-9)16-2-1-4(18)15-8(16)20/h1-2,5-7,17,19H,3H2,(H,15,18,20)/t5?,7-,9-/m0/s1
InChIKeyHQCWVHQJKKSVOJ-AFRCPXSQSA-N
MW314.19 g/mol
LogP-0.94
Rot. Bonds3

About 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 118294231) has the molecular formula C10H10F4N2O5 and a molecular weight of 314.19 g/mol. Its IUPAC name is 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID118294231
Molecular FormulaC10H10F4N2O5
Molecular Weight314.19 g/mol
Exact Mass314.05
IUPAC Name1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2O[C@](CO)(C(F)F)C(O)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H10F4N2O5/c11-6(12)9(3-17)5(19)10(13,14)7(21-9)16-2-1-4(18)15-8(16)20/h1-2,5-7,17,19H,3H2,(H,15,18,20)/t5?,7-,9-/m0/s1
InChIKeyHQCWVHQJKKSVOJ-AFRCPXSQSA-N
XLogP-0.94
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294310
[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294308
1-[(2S,5S)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123452289
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 162618608
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118016691
1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 118294231) is 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2O[C@](CO)(C(F)F)C(O)C2(F)F)c(=O)[nH]1.
What is the InChIKey of 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is HQCWVHQJKKSVOJ-AFRCPXSQSA-N. The full InChI is InChI=1S/C10H10F4N2O5/c11-6(12)9(3-17)5(19)10(13,14)7(21-9)16-2-1-4(18)15-8(16)20/h1-2,5-7,17,19H,3H2,(H,15,18,20)/t5?,7-,9-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 314.19 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 118294231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).