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

C23H29N3O9S — CID 87408706

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

[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 87408706) has the molecular formula C23H29N3O9S and a molecular weight of 523.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 87408706
• Molecular Formula: C23H29N3O9S
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.16
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
• SMILES: CCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OC(C)=O)c(=O)nc1N
• InChI: InChI=1S/C23H29N3O9S/c1-5-6-16-11-26(23(29)25-21(16)24)22-20(33-15(4)28)19(18(34-22)12-32-14(3)27)35-36(30,31)17-9-7-13(2)8-10-17/h7-11,18-20,22H,5-6,12H2,1-4H3,(H2,24,25,29)/t18-,19+,20-,22-/m1/s1
• InChIKey: BZQYNNJYLVAQOU-XAPVIXHLSA-N
• XLogP: 1.25
• TPSA: 166.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (CID 87408706) is [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-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-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is CCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OC(C)=O)c(=O)nc1N.

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

The InChIKey is BZQYNNJYLVAQOU-XAPVIXHLSA-N. The full InChI is InChI=1S/C23H29N3O9S/c1-5-6-16-11-26(23(29)25-21(16)24)22-20(33-15(4)28)19(18(34-22)12-32-14(3)27)35-36(30,31)17-9-7-13(2)8-10-17/h7-11,18-20,22H,5-6,12H2,1-4H3,(H2,24,25,29)/t18-,19+,20-,22-/m1/s1.

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

[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 523.56 g/mol, XLogP of 1.25, 9 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-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 87408706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).