3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C17H16F2N2O7 — CID 101004310

IUPAC3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O7/c18-8-1-2-9(10(19)5-8)11(23)6-21-13(24)3-4-20(17(21)27)16-15(26)14(25)12(7-22)28-16/h1-5,12,14-16,22,25-26H,6-7H2/t12-,14-,15-,16-/m1/s1
InChIKeyQAIKACQSKNZRNU-DTZQCDIJSA-N
MW398.32 g/mol
LogP-1.22
Rot. Bonds5

About 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101004310) has the molecular formula C17H16F2N2O7 and a molecular weight of 398.32 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID101004310
Molecular FormulaC17H16F2N2O7
Molecular Weight398.32 g/mol
Exact Mass398.09
IUPAC Name3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O7/c18-8-1-2-9(10(19)5-8)11(23)6-21-13(24)3-4-20(17(21)27)16-15(26)14(25)12(7-22)28-16/h1-5,12,14-16,22,25-26H,6-7H2/t12-,14-,15-,16-/m1/s1
InChIKeyQAIKACQSKNZRNU-DTZQCDIJSA-N
XLogP-1.22
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 147585506
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 86288214
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
CID 154473353
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 10316090
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
CID 150353444
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 46875385
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
CID 134375361
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 101004310) is 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)c1ccc(F)cc1F.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is QAIKACQSKNZRNU-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H16F2N2O7/c18-8-1-2-9(10(19)5-8)11(23)6-21-13(24)3-4-20(17(21)27)16-15(26)14(25)12(7-22)28-16/h1-5,12,14-16,22,25-26H,6-7H2/t12-,14-,15-,16-/m1/s1.
What are the key properties of 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 398.32 g/mol, XLogP of -1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101004310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).