[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium

C22H30FN3O8P+ — CID 11799996

IUPAC[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium
SMILESCC[NH+](CC)CC.O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO[P+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H14FN2O8P.C6H15N/c17-10-7-19(16(22)18-14(10)20)13-6-11(12(26-13)8-25-28(23)24)27-15(21)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7,11-13H,6,8H2,(H,18,20,22);4-6H2,1-3H3/p+1/t11-,12+,13+;/m0./s1
InChIKeyGQIORQVUMPVYNT-LUHWTZLKSA-O
MW514.47 g/mol
LogP0.15
Rot. Bonds9

About [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium

[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium (PubChem CID 11799996) has the molecular formula C22H30FN3O8P+ and a molecular weight of 514.47 g/mol. Its IUPAC name is [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium.

Molecular Properties

Compound Name[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium
PubChem CID11799996
Molecular FormulaC22H30FN3O8P+
Molecular Weight514.47 g/mol
Exact Mass514.17
IUPAC Name[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium
SMILESCC[NH+](CC)CC.O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO[P+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H14FN2O8P.C6H15N/c17-10-7-19(16(22)18-14(10)20)13-6-11(12(26-13)8-25-28(23)24)27-15(21)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7,11-13H,6,8H2,(H,18,20,22);4-6H2,1-3H3/p+1/t11-,12+,13+;/m0./s1
InChIKeyGQIORQVUMPVYNT-LUHWTZLKSA-O
XLogP0.15
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 127028223
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 57021309
[(2R,3S,5R)-3-benzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 57043764
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
[(2R,3S,5S)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 14862428
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium?
The IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium (CID 11799996) is [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium.
What is the SMILES notation for [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium?
The canonical SMILES for [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium is CC[NH+](CC)CC.O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO[P+](=O)[O-])c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium?
The InChIKey is GQIORQVUMPVYNT-LUHWTZLKSA-O. The full InChI is InChI=1S/C16H14FN2O8P.C6H15N/c17-10-7-19(16(22)18-14(10)20)13-6-11(12(26-13)8-25-28(23)24)27-15(21)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7,11-13H,6,8H2,(H,18,20,22);4-6H2,1-3H3/p+1/t11-,12+,13+;/m0./s1.
What are the key properties of [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium?
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium has a molecular weight of 514.47 g/mol, XLogP of 0.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium is sourced from PubChem (CID 11799996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).