1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one

C13H19FN2O6 — CID 174036024

IUPAC1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one
SMILESCc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)C
InChIInChI=1S/C13H19FN2O6/c1-6(2)21-10-7(3)4-16(12(20)15-10)11-8(18)9(19)13(14,5-17)22-11/h4,6,8-9,11,17-19H,5H2,1-3H3/t8-,9+,11-,13-/m1/s1
InChIKeyACJIBTWTBVXZHD-INTNWOOBSA-N
MW318.30 g/mol
LogP-0.75
Rot. Bonds4

About 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one

1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one (PubChem CID 174036024) has the molecular formula C13H19FN2O6 and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one
PubChem CID174036024
Molecular FormulaC13H19FN2O6
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one
SMILESCc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)C
InChIInChI=1S/C13H19FN2O6/c1-6(2)21-10-7(3)4-16(12(20)15-10)11-8(18)9(19)13(14,5-17)22-11/h4,6,8-9,11,17-19H,5H2,1-3H3/t8-,9+,11-,13-/m1/s1
InChIKeyACJIBTWTBVXZHD-INTNWOOBSA-N
XLogP-0.75
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one
CID 167445838
5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(3-methylbut-2-enoxy)pyrimidin-2-one
CID 174036001
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
CID 164880886
5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174035988
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 66725718
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 161025528
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate
CID 177261225
4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 155466200
ethane;2-(4-methyl-3-propan-2-yloxypyrazol-1-yl)ethanol
CID 170617706
1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 171581087
2-(dimethylamino)ethyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
CID 177260973

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one (CID 174036024) is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one is Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)C.
What is the InChIKey of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one?
The InChIKey is ACJIBTWTBVXZHD-INTNWOOBSA-N. The full InChI is InChI=1S/C13H19FN2O6/c1-6(2)21-10-7(3)4-16(12(20)15-10)11-8(18)9(19)13(14,5-17)22-11/h4,6,8-9,11,17-19H,5H2,1-3H3/t8-,9+,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one?
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one has a molecular weight of 318.30 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one is sourced from PubChem (CID 174036024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).