[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate

C26H28N4O9S — CID 56595640

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate (PubChem CID 56595640) has the molecular formula C26H28N4O9S and a molecular weight of 572.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate
• PubChem CID: 56595640
• Molecular Formula: C26H28N4O9S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.16
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate
• SMILES: CSc1nc(=O)c(C#N)c(-c2ccccc2)n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C26H28N4O9S/c1-13(31)28-20-23(38-16(4)34)22(37-15(3)33)19(12-36-14(2)32)39-25(20)30-21(17-9-7-6-8-10-17)18(11-27)24(35)29-26(30)40-5/h6-10,19-20,22-23,25H,12H2,1-5H3,(H,28,31)/t19-,20-,22-,23-,25-/m1/s1
• InChIKey: KSBOSYULENOMFF-HPUHJGTRSA-N
• XLogP: 1.33
• TPSA: 175.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate (CID 56595640) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate is CSc1nc(=O)c(C#N)c(-c2ccccc2)n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate?

The InChIKey is KSBOSYULENOMFF-HPUHJGTRSA-N. The full InChI is InChI=1S/C26H28N4O9S/c1-13(31)28-20-23(38-16(4)34)22(37-15(3)33)19(12-36-14(2)32)39-25(20)30-21(17-9-7-6-8-10-17)18(11-27)24(35)29-26(30)40-5/h6-10,19-20,22-23,25H,12H2,1-5H3,(H,28,31)/t19-,20-,22-,23-,25-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 572.60 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 56595640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).