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

C15H21N3O9S — CID 87409796

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

[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 87409796) has the molecular formula C15H21N3O9S and a molecular weight of 419.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 87409796
• Molecular Formula: C15H21N3O9S
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.10
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O
• InChI: InChI=1S/C15H21N3O9S/c1-7-5-18(15(21)17-13(7)16)14-12(25-9(3)20)11(27-28(4,22)23)10(26-14)6-24-8(2)19/h5,10-12,14H,6H2,1-4H3,(H2,16,17,21)/t10-,11+,12-,14-/m1/s1
• InChIKey: OXKDOWQMVBEUGB-GFQSEFKGSA-N
• XLogP: -1.13
• TPSA: 166.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	-1.13
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-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate (CID 87409796) is [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-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-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate?

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

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

The InChIKey is OXKDOWQMVBEUGB-GFQSEFKGSA-N. The full InChI is InChI=1S/C15H21N3O9S/c1-7-5-18(15(21)17-13(7)16)14-12(25-9(3)20)11(27-28(4,22)23)10(26-14)6-24-8(2)19/h5,10-12,14H,6H2,1-4H3,(H2,16,17,21)/t10-,11+,12-,14-/m1/s1.

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

[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 419.41 g/mol, XLogP of -1.13, 6 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-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 87409796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).