[(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate

C22H24IN3O9S — CID 87409133

About [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 87409133) has the molecular formula C22H24IN3O9S and a molecular weight of 633.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 87409133
• Molecular Formula: C22H24IN3O9S
• Molecular Weight: 633.42 g/mol
• Exact Mass: 633.03
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(/C=C/I)c(N)nc2=O)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C22H24IN3O9S/c1-12-4-6-16(7-5-12)36(30,31)35-18-17(11-32-13(2)27)34-21(19(18)33-14(3)28)26-10-15(8-9-23)20(24)25-22(26)29/h4-10,17-19,21H,11H2,1-3H3,(H2,24,25,29)/b9-8+/t17-,18+,19-,21-/m1/s1
• InChIKey: LLDURSDBCFDSLN-SWQIVCBNSA-N
• XLogP: 1.71
• TPSA: 166.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.42
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (CID 87409133) is [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(/C=C/I)c(N)nc2=O)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The InChIKey is LLDURSDBCFDSLN-SWQIVCBNSA-N. The full InChI is InChI=1S/C22H24IN3O9S/c1-12-4-6-16(7-5-12)36(30,31)35-18-17(11-32-13(2)27)34-21(19(18)33-14(3)28)26-10-15(8-9-23)20(24)25-22(26)29/h4-10,17-19,21H,11H2,1-3H3,(H2,24,25,29)/b9-8+/t17-,18+,19-,21-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 633.42 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 87409133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).