1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione

C12H12F2N2O4 — CID 90251544

IUPAC1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO)[C@H]1C
InChIInChI=1S/C12H12F2N2O4/c1-3-11(13)7(2)12(14,6-17)20-9(11)16-5-4-8(18)15-10(16)19/h1,4-5,7,9,17H,6H2,2H3,(H,15,18,19)/t7-,9+,11+,12+/m0/s1
InChIKeyKSFMMJAONSJEAD-ZPKWADRFSA-N
MW286.23 g/mol
LogP-0.30
Rot. Bonds2

About 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 90251544) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID90251544
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO)[C@H]1C
InChIInChI=1S/C12H12F2N2O4/c1-3-11(13)7(2)12(14,6-17)20-9(11)16-5-4-8(18)15-10(16)19/h1,4-5,7,9,17H,6H2,2H3,(H,15,18,19)/t7-,9+,11+,12+/m0/s1
InChIKeyKSFMMJAONSJEAD-ZPKWADRFSA-N
XLogP-0.30
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 90247969
1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126512692
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 126723758
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
1-[(2R,5R)-5-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 155149149
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 90251544) is 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione is C#C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO)[C@H]1C.
What is the InChIKey of 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KSFMMJAONSJEAD-ZPKWADRFSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-3-11(13)7(2)12(14,6-17)20-9(11)16-5-4-8(18)15-10(16)19/h1,4-5,7,9,17H,6H2,2H3,(H,15,18,19)/t7-,9+,11+,12+/m0/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 286.23 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 90251544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).