[(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate

C33H27N5O9 — CID 90231010

About [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate

[(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 90231010) has the molecular formula C33H27N5O9 and a molecular weight of 637.61 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 90231010
• Molecular Formula: C33H27N5O9
• Molecular Weight: 637.61 g/mol
• Exact Mass: 637.18
• IUPAC Name: [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• SMILES: COc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)nc1-n1cncn1
• InChI: InChI=1S/C33H27N5O9/c1-43-24-17-37(33(42)36-28(24)38-20-34-19-35-38)29-27(47-32(41)23-15-9-4-10-16-23)26(46-31(40)22-13-7-3-8-14-22)25(45-29)18-44-30(39)21-11-5-2-6-12-21/h2-17,19-20,25-27,29H,18H2,1H3/t25-,26?,27+,29-/m1/s1
• InChIKey: IMYJDPDYBWBWLA-HBDQAXNASA-N
• XLogP: 3.04
• TPSA: 162.96 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.61
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate (CID 90231010) is [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate is COc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)nc1-n1cncn1.

What is the InChIKey of [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is IMYJDPDYBWBWLA-HBDQAXNASA-N. The full InChI is InChI=1S/C33H27N5O9/c1-43-24-17-37(33(42)36-28(24)38-20-34-19-35-38)29-27(47-32(41)23-15-9-4-10-16-23)26(46-31(40)22-13-7-3-8-14-22)25(45-29)18-44-30(39)21-11-5-2-6-12-21/h2-17,19-20,25-27,29H,18H2,1H3/t25-,26?,27+,29-/m1/s1.

What are the key properties of [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

[(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 637.61 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90231010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).