1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione

C12H15FN2O7 — CID 57190948

IUPAC1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC(=O)[C@@]1(O)[C@@H](O)C[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H15FN2O7/c1-5(17)12(21)8(18)2-6(4-16)22-10(12)15-3-7(13)9(19)14-11(15)20/h3,6,8,10,16,18,21H,2,4H2,1H3,(H,14,19,20)/t6-,8-,10+,12+/m0/s1
InChIKeyWQWZKEXTPAVKLU-VSKMUCINSA-N
MW318.26 g/mol
LogP-2.36
Rot. Bonds3

About 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 57190948) has the molecular formula C12H15FN2O7 and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID57190948
Molecular FormulaC12H15FN2O7
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC(=O)[C@@]1(O)[C@@H](O)C[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H15FN2O7/c1-5(17)12(21)8(18)2-6(4-16)22-10(12)15-3-7(13)9(19)14-11(15)20/h3,6,8,10,16,18,21H,2,4H2,1H3,(H,14,19,20)/t6-,8-,10+,12+/m0/s1
InChIKeyWQWZKEXTPAVKLU-VSKMUCINSA-N
XLogP-2.36
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(3-methylbuta-1,2-dienyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555532
5-fluoro-1-[(2S,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 69003717
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100955555
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555359
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 71527739
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 11716120

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 57190948) is 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione is CC(=O)[C@@]1(O)[C@@H](O)C[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is WQWZKEXTPAVKLU-VSKMUCINSA-N. The full InChI is InChI=1S/C12H15FN2O7/c1-5(17)12(21)8(18)2-6(4-16)22-10(12)15-3-7(13)9(19)14-11(15)20/h3,6,8,10,16,18,21H,2,4H2,1H3,(H,14,19,20)/t6-,8-,10+,12+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 318.26 g/mol, XLogP of -2.36, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 57190948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).