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

C23H20N2O8 — CID 6452205

IUPAC[(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C23H20N2O8/c26-13-16-18(32-21(28)14-7-3-1-4-8-14)19(33-22(29)15-9-5-2-6-10-15)20(31-16)25-12-11-17(27)24-23(25)30/h1-12,16,18-20,26H,13H2,(H,24,27,30)/t16-,18-,19-,20-/m1/s1
InChIKeyFZFFWKZFQMIXKC-VBSBHUPXSA-N
MW452.42 g/mol
LogP0.88
Rot. Bonds6

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

[(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 6452205) has the molecular formula C23H20N2O8 and a molecular weight of 452.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID6452205
Molecular FormulaC23H20N2O8
Molecular Weight452.42 g/mol
Exact Mass452.12
IUPAC Name[(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C23H20N2O8/c26-13-16-18(32-21(28)14-7-3-1-4-8-14)19(33-22(29)15-9-5-2-6-10-15)20(31-16)25-12-11-17(27)24-23(25)30/h1-12,16,18-20,26H,13H2,(H,24,27,30)/t16-,18-,19-,20-/m1/s1
InChIKeyFZFFWKZFQMIXKC-VBSBHUPXSA-N
XLogP0.88
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 6452205) is [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is FZFFWKZFQMIXKC-VBSBHUPXSA-N. The full InChI is InChI=1S/C23H20N2O8/c26-13-16-18(32-21(28)14-7-3-1-4-8-14)19(33-22(29)15-9-5-2-6-10-15)20(31-16)25-12-11-17(27)24-23(25)30/h1-12,16,18-20,26H,13H2,(H,24,27,30)/t16-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 452.42 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 6452205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).