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

C36H36N4O9 — CID 15031093

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

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 15031093) has the molecular formula C36H36N4O9 and a molecular weight of 668.70 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 15031093
• Molecular Formula: C36H36N4O9
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.25
• IUPAC Name: [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• SMILES: CN1CCN(Cc2cn([C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c(=O)[nH]c2=O)CC1
• InChI: InChI=1S/C36H36N4O9/c1-38-17-19-39(20-18-38)21-27-22-40(36(45)37-31(27)41)32-30(49-35(44)26-15-9-4-10-16-26)29(48-34(43)25-13-7-3-8-14-25)28(47-32)23-46-33(42)24-11-5-2-6-12-24/h2-16,22,28-30,32H,17-21,23H2,1H3,(H,37,41,45)/t28-,29-,30+,32+/m1/s1
• InChIKey: GMENKHBZBHLZJJ-ILARKSLGSA-N
• XLogP: 2.49
• TPSA: 149.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate (CID 15031093) is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate is CN1CCN(Cc2cn([C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c(=O)[nH]c2=O)CC1.

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

The InChIKey is GMENKHBZBHLZJJ-ILARKSLGSA-N. The full InChI is InChI=1S/C36H36N4O9/c1-38-17-19-39(20-18-38)21-27-22-40(36(45)37-31(27)41)32-30(49-35(44)26-15-9-4-10-16-26)29(48-34(43)25-13-7-3-8-14-25)28(47-32)23-46-33(42)24-11-5-2-6-12-24/h2-16,22,28-30,32H,17-21,23H2,1H3,(H,37,41,45)/t28-,29-,30+,32+/m1/s1.

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

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 668.70 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15031093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).