1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C19H31FN2O7 — CID 87167984

IUPAC1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCC(F)CCCCOOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H31FN2O7/c1-2-3-4-7-13(20)8-5-6-11-27-28-12-14-16(24)17(25)18(29-14)22-10-9-15(23)21-19(22)26/h9-10,13-14,16-18,24-25H,2-8,11-12H2,1H3,(H,21,23,26)/t13?,14-,16-,17-,18-/m1/s1
InChIKeyPLQUUAQEPKAWCI-RXWMHYPFSA-N
MW418.46 g/mol
LogP1.19
Rot. Bonds13

About 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 87167984) has the molecular formula C19H31FN2O7 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID87167984
Molecular FormulaC19H31FN2O7
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Name1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCC(F)CCCCOOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H31FN2O7/c1-2-3-4-7-13(20)8-5-6-11-27-28-12-14-16(24)17(25)18(29-14)22-10-9-15(23)21-19(22)26/h9-10,13-14,16-18,24-25H,2-8,11-12H2,1H3,(H,21,23,26)/t13?,14-,16-,17-,18-/m1/s1
InChIKeyPLQUUAQEPKAWCI-RXWMHYPFSA-N
XLogP1.19
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
butan-1-amine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 175000942
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22899191
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20839642
[[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid
CID 21059441

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 87167984) is 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCCC(F)CCCCOOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PLQUUAQEPKAWCI-RXWMHYPFSA-N. The full InChI is InChI=1S/C19H31FN2O7/c1-2-3-4-7-13(20)8-5-6-11-27-28-12-14-16(24)17(25)18(29-14)22-10-9-15(23)21-19(22)26/h9-10,13-14,16-18,24-25H,2-8,11-12H2,1H3,(H,21,23,26)/t13?,14-,16-,17-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 418.46 g/mol, XLogP of 1.19, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87167984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).