[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate

C25H24N2O10 — CID 11466396

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
SMILESO=C(COc1ccccc1)O[C@@H]1[C@H](OC(=O)COc2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C25H24N2O10/c28-13-18-22(36-20(30)14-33-16-7-3-1-4-8-16)23(24(35-18)27-12-11-19(29)26-25(27)32)37-21(31)15-34-17-9-5-2-6-10-17/h1-12,18,22-24,28H,13-15H2,(H,26,29,32)/t18-,22-,23-,24-/m1/s1
InChIKeyJXRYRAXFMHSKCE-RKNIQEAPSA-N
MW512.47 g/mol
LogP0.41
Rot. Bonds10

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate (PubChem CID 11466396) has the molecular formula C25H24N2O10 and a molecular weight of 512.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
PubChem CID11466396
Molecular FormulaC25H24N2O10
Molecular Weight512.47 g/mol
Exact Mass512.14
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
SMILESO=C(COc1ccccc1)O[C@@H]1[C@H](OC(=O)COc2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C25H24N2O10/c28-13-18-22(36-20(30)14-33-16-7-3-1-4-8-16)23(24(35-18)27-12-11-19(29)26-25(27)32)37-21(31)15-34-17-9-5-2-6-10-17/h1-12,18,22-24,28H,13-15H2,(H,26,29,32)/t18-,22-,23-,24-/m1/s1
InChIKeyJXRYRAXFMHSKCE-RKNIQEAPSA-N
XLogP0.41
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-trityloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 73350616
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 57130865
1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10520618
[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate
CID 142801236

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate (CID 11466396) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate is O=C(COc1ccccc1)O[C@@H]1[C@H](OC(=O)COc2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate?
The InChIKey is JXRYRAXFMHSKCE-RKNIQEAPSA-N. The full InChI is InChI=1S/C25H24N2O10/c28-13-18-22(36-20(30)14-33-16-7-3-1-4-8-16)23(24(35-18)27-12-11-19(29)26-25(27)32)37-21(31)15-34-17-9-5-2-6-10-17/h1-12,18,22-24,28H,13-15H2,(H,26,29,32)/t18-,22-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate?
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate has a molecular weight of 512.47 g/mol, XLogP of 0.41, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate is sourced from PubChem (CID 11466396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).