[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate

C23H17Cl2IN2O6 — CID 14326900

About [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 14326900) has the molecular formula C23H17Cl2IN2O6 and a molecular weight of 615.21 g/mol. Its IUPAC name is [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
• PubChem CID: 14326900
• Molecular Formula: C23H17Cl2IN2O6
• Molecular Weight: 615.21 g/mol
• Exact Mass: 613.95
• IUPAC Name: [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
• SMILES: O=C(OC[C@H]1O[C@H](n2cc(I)cnc2=O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H17Cl2IN2O6/c24-15-5-1-13(2-6-15)21(29)32-12-19-18(34-22(30)14-3-7-16(25)8-4-14)9-20(33-19)28-11-17(26)10-27-23(28)31/h1-8,10-11,18-20H,9,12H2/t18-,19+,20-/m0/s1
• InChIKey: NLAJZPUMYPTFFR-ZCNNSNEGSA-N
• XLogP: 4.52
• TPSA: 96.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.21
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate?

The IUPAC name of [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate (CID 14326900) is [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate.

What is the SMILES notation for [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate?

The canonical SMILES for [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate is O=C(OC[C@H]1O[C@H](n2cc(I)cnc2=O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.

What is the InChIKey of [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate?

The InChIKey is NLAJZPUMYPTFFR-ZCNNSNEGSA-N. The full InChI is InChI=1S/C23H17Cl2IN2O6/c24-15-5-1-13(2-6-15)21(29)32-12-19-18(34-22(30)14-3-7-16(25)8-4-14)9-20(33-19)28-11-17(26)10-27-23(28)31/h1-8,10-11,18-20H,9,12H2/t18-,19+,20-/m0/s1.

What are the key properties of [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate?

[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 615.21 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 14326900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).