[(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C22H26N2O10S — CID 141235804

About [(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 141235804) has the molecular formula C22H26N2O10S and a molecular weight of 510.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 141235804
• Molecular Formula: C22H26N2O10S
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.13
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
• SMILES: CCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)Cc3ccccc3)[C@H]2OC(C)=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H26N2O10S/c1-4-16-10-24(22(28)23-20(16)27)21-19(32-14(3)26)18(17(33-21)11-31-13(2)25)34-35(29,30)12-15-8-6-5-7-9-15/h5-10,17-19,21H,4,11-12H2,1-3H3,(H,23,27,28)/t17-,18+,19-,21-/m1/s1
• InChIKey: GRWXRTHWSYBSOU-RCLSDMTESA-N
• XLogP: 0.41
• TPSA: 160.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	0.41
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-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 141235804) is [(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)Cc3ccccc3)[C@H]2OC(C)=O)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The InChIKey is GRWXRTHWSYBSOU-RCLSDMTESA-N. The full InChI is InChI=1S/C22H26N2O10S/c1-4-16-10-24(22(28)23-20(16)27)21-19(32-14(3)26)18(17(33-21)11-31-13(2)25)34-35(29,30)12-15-8-6-5-7-9-15/h5-10,17-19,21H,4,11-12H2,1-3H3,(H,23,27,28)/t17-,18+,19-,21-/m1/s1.

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

[(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 510.52 g/mol, XLogP of 0.41, 9 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-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 141235804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).