1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C12H11F3N2O5 — CID 66555024

IUPAC1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)C=C=C(F)F)c(=O)[nH]1
InChIInChI=1S/C12H11F3N2O5/c13-7(14)1-3-12(15)9(20)6(5-18)22-10(12)17-4-2-8(19)16-11(17)21/h2-4,6,9-10,18,20H,5H2,(H,16,19,21)/t6-,9-,10-,12-/m1/s1
InChIKeyZOWDRWJJXQZTFA-XYHAGOFUSA-N
MW320.22 g/mol
LogP-0.57
Rot. Bonds3

About 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 66555024) has the molecular formula C12H11F3N2O5 and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID66555024
Molecular FormulaC12H11F3N2O5
Molecular Weight320.22 g/mol
Exact Mass320.06
IUPAC Name1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)C=C=C(F)F)c(=O)[nH]1
InChIInChI=1S/C12H11F3N2O5/c13-7(14)1-3-12(15)9(20)6(5-18)22-10(12)17-4-2-8(19)16-11(17)21/h2-4,6,9-10,18,20H,5H2,(H,16,19,21)/t6-,9-,10-,12-/m1/s1
InChIKeyZOWDRWJJXQZTFA-XYHAGOFUSA-N
XLogP-0.57
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66555023
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404
1-[(4R,6R)-2,2-difluoro-7-hydroxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 162571960
1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
ethane;1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393369
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuterio(113C)methyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58463518

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 66555024) is 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)C=C=C(F)F)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZOWDRWJJXQZTFA-XYHAGOFUSA-N. The full InChI is InChI=1S/C12H11F3N2O5/c13-7(14)1-3-12(15)9(20)6(5-18)22-10(12)17-4-2-8(19)16-11(17)21/h2-4,6,9-10,18,20H,5H2,(H,16,19,21)/t6-,9-,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 320.22 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 66555024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).