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

C30H23IN2O9 — CID 90722780

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

[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 90722780) has the molecular formula C30H23IN2O9 and a molecular weight of 682.42 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 90722780
• Molecular Formula: C30H23IN2O9
• Molecular Weight: 682.42 g/mol
• Exact Mass: 682.04
• IUPAC Name: [(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H23IN2O9/c31-21-16-33(30(38)32-25(21)34)26-24(42-29(37)20-14-8-3-9-15-20)23(41-28(36)19-12-6-2-7-13-19)22(40-26)17-39-27(35)18-10-4-1-5-11-18/h1-16,22-24,26H,17H2,(H,32,34,38)/t22-,23-,24+,26-/m0/s1
• InChIKey: WMICXMSIWHLUII-SRNFOCHHSA-N
• XLogP: 3.35
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.42
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 90722780) is [(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is WMICXMSIWHLUII-SRNFOCHHSA-N. The full InChI is InChI=1S/C30H23IN2O9/c31-21-16-33(30(38)32-25(21)34)26-24(42-29(37)20-14-8-3-9-15-20)23(41-28(36)19-12-6-2-7-13-19)22(40-26)17-39-27(35)18-10-4-1-5-11-18/h1-16,22-24,26H,17H2,(H,32,34,38)/t22-,23-,24+,26-/m0/s1.

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

[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 682.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90722780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).