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

C20H21ClN2O10S — CID 87408934

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

[(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 87408934) has the molecular formula C20H21ClN2O10S and a molecular weight of 516.91 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 87408934
• Molecular Formula: C20H21ClN2O10S
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.06
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C20H21ClN2O10S/c1-10-4-6-13(7-5-10)34(28,29)33-16-15(9-30-11(2)24)32-19(17(16)31-12(3)25)23-8-14(21)18(26)22-20(23)27/h4-8,15-17,19H,9H2,1-3H3,(H,22,26,27)/t15-,16+,17-,19-/m1/s1
• InChIKey: LQGBIHCBFGFMLZ-SFNKJDCFSA-N
• XLogP: 0.66
• TPSA: 160.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (CID 87408934) is [(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=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-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The InChIKey is LQGBIHCBFGFMLZ-SFNKJDCFSA-N. The full InChI is InChI=1S/C20H21ClN2O10S/c1-10-4-6-13(7-5-10)34(28,29)33-16-15(9-30-11(2)24)32-19(17(16)31-12(3)25)23-8-14(21)18(26)22-20(23)27/h4-8,15-17,19H,9H2,1-3H3,(H,22,26,27)/t15-,16+,17-,19-/m1/s1.

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

[(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 516.91 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 87408934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).