[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate

C13H17FN2O8 — CID 177261225

IUPAC[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate
SMILESCCC(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C13H17FN2O8/c1-2-8(19)23-6-16-7(18)3-4-15(12(16)22)11-9(20)10(21)13(14,5-17)24-11/h3-4,9-11,17,20-21H,2,5-6H2,1H3/t9-,10+,11-,13-/m1/s1
InChIKeyOGFJFAQNCMQAJD-LSCVPOLPSA-N
MW348.28 g/mol
LogP-2.17
Rot. Bonds5

About [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate

[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate (PubChem CID 177261225) has the molecular formula C13H17FN2O8 and a molecular weight of 348.28 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate.

Molecular Properties

Compound Name[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate
PubChem CID177261225
Molecular FormulaC13H17FN2O8
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC Name[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate
SMILESCCC(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C13H17FN2O8/c1-2-8(19)23-6-16-7(18)3-4-15(12(16)22)11-9(20)10(21)13(14,5-17)24-11/h3-4,9-11,17,20-21H,2,5-6H2,1H3/t9-,10+,11-,13-/m1/s1
InChIKeyOGFJFAQNCMQAJD-LSCVPOLPSA-N
XLogP-2.17
TPSA140.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
CID 177261190
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
[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
CID 177260976
[(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate
CID 177260987
[3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261108
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
CID 164880886
[(2S,3S,4R,5R)-5-[3-[[2-(diethylamino)acetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 177261202
3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
CID 177261086
[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate
CID 177260959
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261136
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate
CID 177261087

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate?
The IUPAC name of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate (CID 177261225) is [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate.
What is the SMILES notation for [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate?
The canonical SMILES for [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate is CCC(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate?
The InChIKey is OGFJFAQNCMQAJD-LSCVPOLPSA-N. The full InChI is InChI=1S/C13H17FN2O8/c1-2-8(19)23-6-16-7(18)3-4-15(12(16)22)11-9(20)10(21)13(14,5-17)24-11/h3-4,9-11,17,20-21H,2,5-6H2,1H3/t9-,10+,11-,13-/m1/s1.
What are the key properties of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate?
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate has a molecular weight of 348.28 g/mol, XLogP of -2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate is sourced from PubChem (CID 177261225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).