[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate

C37H32N2O10 — CID 10394640

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 10394640) has the molecular formula C37H32N2O10 and a molecular weight of 664.67 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 10394640
• Molecular Formula: C37H32N2O10
• Molecular Weight: 664.67 g/mol
• Exact Mass: 664.21
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• SMILES: COC(=O)CCCC#Cc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1
• InChI: InChI=1S/C37H32N2O10/c1-45-30(40)21-13-5-12-20-28-22-23-39(37(44)38-28)33-32(49-36(43)27-18-10-4-11-19-27)31(48-35(42)26-16-8-3-9-17-26)29(47-33)24-46-34(41)25-14-6-2-7-15-25/h2-4,6-11,14-19,22-23,29,31-33H,5,13,21,24H2,1H3/t29-,31-,32-,33-/m1/s1
• InChIKey: VNFODECCHVPRSX-WXQJYUTRSA-N
• XLogP: 4.14
• TPSA: 149.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate (CID 10394640) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate is COC(=O)CCCC#Cc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is VNFODECCHVPRSX-WXQJYUTRSA-N. The full InChI is InChI=1S/C37H32N2O10/c1-45-30(40)21-13-5-12-20-28-22-23-39(37(44)38-28)33-32(49-36(43)27-18-10-4-11-19-27)31(48-35(42)26-16-8-3-9-17-26)29(47-33)24-46-34(41)25-14-6-2-7-15-25/h2-4,6-11,14-19,22-23,29,31-33H,5,13,21,24H2,1H3/t29-,31-,32-,33-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 664.67 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10394640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).