[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate

C21H33FN2O7 — CID 102034944

IUPAC[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C21H33FN2O7/c1-2-3-4-5-6-7-8-9-10-11-16(26)31-18-15(13-25)30-20(17(18)27)24-12-14(22)19(28)23-21(24)29/h12,15,17-18,20,25,27H,2-11,13H2,1H3,(H,23,28,29)/t15-,17-,18-,20-/m1/s1
InChIKeyOYPYIZSNPLZPOA-DLVXIWMQSA-N
MW444.50 g/mol
LogP1.76
Rot. Bonds13

About [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate

[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate (PubChem CID 102034944) has the molecular formula C21H33FN2O7 and a molecular weight of 444.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
PubChem CID102034944
Molecular FormulaC21H33FN2O7
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Name[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C21H33FN2O7/c1-2-3-4-5-6-7-8-9-10-11-16(26)31-18-15(13-25)30-20(17(18)27)24-12-14(22)19(28)23-21(24)29/h12,15,17-18,20,25,27H,2-11,13H2,1H3,(H,23,28,29)/t15-,17-,18-,20-/m1/s1
InChIKeyOYPYIZSNPLZPOA-DLVXIWMQSA-N
XLogP1.76
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726
[(2R,3R,4R,5R)-2-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] decanoate
CID 6476768
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 22795121
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 135440449
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
CID 21489997
(2R)-2-[(2R,3R,4S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-heptyl-2-hydroxyacetamide
CID 129449637
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate (CID 102034944) is [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate?
The InChIKey is OYPYIZSNPLZPOA-DLVXIWMQSA-N. The full InChI is InChI=1S/C21H33FN2O7/c1-2-3-4-5-6-7-8-9-10-11-16(26)31-18-15(13-25)30-20(17(18)27)24-12-14(22)19(28)23-21(24)29/h12,15,17-18,20,25,27H,2-11,13H2,1H3,(H,23,28,29)/t15-,17-,18-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate?
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate has a molecular weight of 444.50 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate is sourced from PubChem (CID 102034944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).