3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate

C34H62FN2O12PS — CID 90735914

IUPAC3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OOP(=O)(OCCC)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H62FN2O12PS/c1-5-8-10-12-13-14-15-16-18-20-23-51(43,44)29(21-19-17-11-9-6-2)26(4)48-49-50(42,45-22-7-3)46-25-28-30(38)31(39)33(47-28)37-24-27(35)32(40)36-34(37)41/h24,26,28-31,33,38-39H,5-23,25H2,1-4H3,(H,36,40,41)/t26?,28-,29?,30-,31-,33-,50?/m1/s1
InChIKeyXSBRIFHRBDYNCW-CGWPRWQHSA-N
MW772.91 g/mol
LogP6.25
Rot. Bonds29

About 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate

3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate (PubChem CID 90735914) has the molecular formula C34H62FN2O12PS and a molecular weight of 772.91 g/mol. Its IUPAC name is 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate.

Molecular Properties

Compound Name3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate
PubChem CID90735914
Molecular FormulaC34H62FN2O12PS
Molecular Weight772.91 g/mol
Exact Mass772.37
IUPAC Name3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OOP(=O)(OCCC)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H62FN2O12PS/c1-5-8-10-12-13-14-15-16-18-20-23-51(43,44)29(21-19-17-11-9-6-2)26(4)48-49-50(42,45-22-7-3)46-25-28-30(38)31(39)33(47-28)37-24-27(35)32(40)36-34(37)41/h24,26,28-31,33,38-39H,5-23,25H2,1-4H3,(H,36,40,41)/t26?,28-,29?,30-,31-,33-,50?/m1/s1
InChIKeyXSBRIFHRBDYNCW-CGWPRWQHSA-N
XLogP6.25
TPSA192.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 168664872
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
CID 10256913
[[(2S,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 95906637
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride
CID 18637335
(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,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 138738839
5-(decoxymethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56595224
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate
CID 57011188

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate?
The IUPAC name of 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate (CID 90735914) is 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate.
What is the SMILES notation for 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate?
The canonical SMILES for 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate is CCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OOP(=O)(OCCC)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate?
The InChIKey is XSBRIFHRBDYNCW-CGWPRWQHSA-N. The full InChI is InChI=1S/C34H62FN2O12PS/c1-5-8-10-12-13-14-15-16-18-20-23-51(43,44)29(21-19-17-11-9-6-2)26(4)48-49-50(42,45-22-7-3)46-25-28-30(38)31(39)33(47-28)37-24-27(35)32(40)36-34(37)41/h24,26,28-31,33,38-39H,5-23,25H2,1-4H3,(H,36,40,41)/t26?,28-,29?,30-,31-,33-,50?/m1/s1.
What are the key properties of 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate?
3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate has a molecular weight of 772.91 g/mol, XLogP of 6.25, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfonyldecan-2-yloxy [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl phosphate is sourced from PubChem (CID 90735914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).