[(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate

C24H22N2O8 — CID 170453119

IUPAC[(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate
SMILESCn1cc([C@@H]2O[C@H](CO)C(OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H22N2O8/c1-26-12-16(21(28)25-24(26)31)18-20(34-23(30)15-10-6-3-7-11-15)19(17(13-27)32-18)33-22(29)14-8-4-2-5-9-14/h2-12,17-20,27H,13H2,1H3,(H,25,28,31)/t17-,18+,19?,20-/m1/s1
InChIKeyBIWZQIGTYSOFMF-JIRNRHONSA-N
MW466.45 g/mol
LogP0.96
Rot. Bonds6

About [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate

[(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate (PubChem CID 170453119) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate
PubChem CID170453119
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name[(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate
SMILESCn1cc([C@@H]2O[C@H](CO)C(OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H22N2O8/c1-26-12-16(21(28)25-24(26)31)18-20(34-23(30)15-10-6-3-7-11-15)19(17(13-27)32-18)33-22(29)14-8-4-2-5-9-14/h2-12,17-20,27H,13H2,1H3,(H,25,28,31)/t17-,18+,19?,20-/m1/s1
InChIKeyBIWZQIGTYSOFMF-JIRNRHONSA-N
XLogP0.96
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
CID 129172697
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2S,3S,4R,5S,6R)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-(2-trimethylsilylethyl)oxan-3-yl] benzoate
CID 101273321

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate (CID 170453119) is [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate is Cn1cc([C@@H]2O[C@H](CO)C(OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate?
The InChIKey is BIWZQIGTYSOFMF-JIRNRHONSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-26-12-16(21(28)25-24(26)31)18-20(34-23(30)15-10-6-3-7-11-15)19(17(13-27)32-18)33-22(29)14-8-4-2-5-9-14/h2-12,17-20,27H,13H2,1H3,(H,25,28,31)/t17-,18+,19?,20-/m1/s1.
What are the key properties of [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate?
[(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate has a molecular weight of 466.45 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 170453119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).