[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate

C16H21N3O9S — CID 87409773

About [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 87409773) has the molecular formula C16H21N3O9S and a molecular weight of 431.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 87409773
• Molecular Formula: C16H21N3O9S
• Molecular Weight: 431.42 g/mol
• Exact Mass: 431.10
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
• SMILES: C=Cc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(C)(=O)=O)[C@H]2OC(C)=O)c(=O)nc1N
• InChI: InChI=1S/C16H21N3O9S/c1-5-10-6-19(16(22)18-14(10)17)15-13(26-9(3)21)12(28-29(4,23)24)11(27-15)7-25-8(2)20/h5-6,11-13,15H,1,7H2,2-4H3,(H2,17,18,22)/t11-,12+,13-,15-/m1/s1
• InChIKey: USLKKEKMRAFGGL-QVHKTLOISA-N
• XLogP: -0.79
• TPSA: 166.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.42
LogP ≤ 5	-0.79
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-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate (CID 87409773) is [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate is C=Cc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(C)(=O)=O)[C@H]2OC(C)=O)c(=O)nc1N.

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

The InChIKey is USLKKEKMRAFGGL-QVHKTLOISA-N. The full InChI is InChI=1S/C16H21N3O9S/c1-5-10-6-19(16(22)18-14(10)17)15-13(26-9(3)21)12(28-29(4,23)24)11(27-15)7-25-8(2)20/h5-6,11-13,15H,1,7H2,2-4H3,(H2,17,18,22)/t11-,12+,13-,15-/m1/s1.

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

[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 431.42 g/mol, XLogP of -0.79, 7 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-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 87409773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).