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

C15H21FN2O7 — CID 154304601

IUPAC5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCC(=O)[C@@]1(n2cc(F)c(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21FN2O7/c1-2-3-4-5-10(20)15(12(22)11(21)9(7-19)25-15)18-6-8(16)13(23)17-14(18)24/h6,9,11-12,19,21-22H,2-5,7H2,1H3,(H,17,23,24)/t9-,11-,12-,15-/m1/s1
InChIKeyOYKSQHMWDGUQSF-SDBHATRESA-N
MW360.34 g/mol
LogP-1.41
Rot. Bonds7

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

5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 154304601) has the molecular formula C15H21FN2O7 and a molecular weight of 360.34 g/mol. Its IUPAC name is 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID154304601
Molecular FormulaC15H21FN2O7
Molecular Weight360.34 g/mol
Exact Mass360.13
IUPAC Name5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCC(=O)[C@@]1(n2cc(F)c(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21FN2O7/c1-2-3-4-5-10(20)15(12(22)11(21)9(7-19)25-15)18-6-8(16)13(23)17-14(18)24/h6,9,11-12,19,21-22H,2-5,7H2,1H3,(H,17,23,24)/t9-,11-,12-,15-/m1/s1
InChIKeyOYKSQHMWDGUQSF-SDBHATRESA-N
XLogP-1.41
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R,4S,5R)-2-butanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 69491113
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide
CID 141055606
5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 155890299
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hexanoate
CID 155408771
(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674778
[2-[(2S,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]acetyl] 3-butoxybutanoate
CID 139668027
1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 69227302
1-[(2S,3R,4S,5R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 142657549
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150913163

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 154304601) is 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCCCCC(=O)[C@@]1(n2cc(F)c(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OYKSQHMWDGUQSF-SDBHATRESA-N. The full InChI is InChI=1S/C15H21FN2O7/c1-2-3-4-5-10(20)15(12(22)11(21)9(7-19)25-15)18-6-8(16)13(23)17-14(18)24/h6,9,11-12,19,21-22H,2-5,7H2,1H3,(H,17,23,24)/t9-,11-,12-,15-/m1/s1.
What are the key properties of 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 360.34 g/mol, XLogP of -1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 154304601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).