1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C14H17F2N3O6 — CID 51361656

IUPAC1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N1CCC(F)(F)CC1
InChIInChI=1S/C14H17F2N3O6/c15-14(16)2-5-18(6-3-14)11(23)10-8(21)9(22)12(25-10)19-4-1-7(20)17-13(19)24/h1,4,8-10,12,21-22H,2-3,5-6H2,(H,17,20,24)/t8-,9+,10-,12+/m0/s1
InChIKeyJQDFOYOLKOJNIP-MIZYBKAJSA-N
MW361.30 g/mol
LogP-1.59
Rot. Bonds2

About 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 51361656) has the molecular formula C14H17F2N3O6 and a molecular weight of 361.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID51361656
Molecular FormulaC14H17F2N3O6
Molecular Weight361.30 g/mol
Exact Mass361.11
IUPAC Name1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N1CCC(F)(F)CC1
InChIInChI=1S/C14H17F2N3O6/c15-14(16)2-5-18(6-3-14)11(23)10-8(21)9(22)12(25-10)19-4-1-7(20)17-13(19)24/h1,4,8-10,12,21-22H,2-3,5-6H2,(H,17,20,24)/t8-,9+,10-,12+/m0/s1
InChIKeyJQDFOYOLKOJNIP-MIZYBKAJSA-N
XLogP-1.59
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131877386
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 51361654
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
[2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium
CID 91092008
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22215976
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 51361656) is 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=C([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N1CCC(F)(F)CC1.
What is the InChIKey of 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JQDFOYOLKOJNIP-MIZYBKAJSA-N. The full InChI is InChI=1S/C14H17F2N3O6/c15-14(16)2-5-18(6-3-14)11(23)10-8(21)9(22)12(25-10)19-4-1-7(20)17-13(19)24/h1,4,8-10,12,21-22H,2-3,5-6H2,(H,17,20,24)/t8-,9+,10-,12+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 361.30 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 51361656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).