[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C24H26N2O9S2 — CID 10053295

About [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10053295) has the molecular formula C24H26N2O9S2 and a molecular weight of 550.61 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 10053295
• Molecular Formula: C24H26N2O9S2
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.11
• IUPAC Name: [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C24H26N2O9S2/c1-15-4-8-18(9-5-15)36(29,30)33-14-21-20(35-37(31,32)19-10-6-16(2)7-11-19)12-22(34-21)26-13-17(3)23(27)25-24(26)28/h4-11,13,20-22H,12,14H2,1-3H3,(H,25,27,28)/t20-,21+,22+/m0/s1
• InChIKey: VQRAMBPGTFRTIP-BHDDXSALSA-N
• XLogP: 1.93
• TPSA: 150.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 10053295) is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is VQRAMBPGTFRTIP-BHDDXSALSA-N. The full InChI is InChI=1S/C24H26N2O9S2/c1-15-4-8-18(9-5-15)36(29,30)33-14-21-20(35-37(31,32)19-10-6-16(2)7-11-19)12-22(34-21)26-13-17(3)23(27)25-24(26)28/h4-11,13,20-22H,12,14H2,1-3H3,(H,25,27,28)/t20-,21+,22+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 550.61 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10053295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).