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

C31H26N2O10 — CID 10348324

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

[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 10348324) has the molecular formula C31H26N2O10 and a molecular weight of 586.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
• PubChem CID: 10348324
• Molecular Formula: C31H26N2O10
• Molecular Weight: 586.55 g/mol
• Exact Mass: 586.16
• IUPAC Name: [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@](COC(=O)c2ccccc2)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H26N2O10/c34-24-16-17-33(30(39)32-24)31(19-41-28(37)21-12-6-2-7-13-21)26(35)25(42-29(38)22-14-8-3-9-15-22)23(43-31)18-40-27(36)20-10-4-1-5-11-20/h1-17,23,25-26,35H,18-19H2,(H,32,34,39)/t23-,25-,26-,31-/m1/s1
• InChIKey: CBLBCCWPUMVQJB-RAYZIOHUSA-N
• XLogP: 1.89
• TPSA: 163.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate (CID 10348324) is [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@](COC(=O)c2ccccc2)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?

The InChIKey is CBLBCCWPUMVQJB-RAYZIOHUSA-N. The full InChI is InChI=1S/C31H26N2O10/c34-24-16-17-33(30(39)32-24)31(19-41-28(37)21-12-6-2-7-13-21)26(35)25(42-29(38)22-14-8-3-9-15-22)23(43-31)18-40-27(36)20-10-4-1-5-11-20/h1-17,23,25-26,35H,18-19H2,(H,32,34,39)/t23-,25-,26-,31-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?

[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 586.55 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10348324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).