[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

C23H27ClN4O8S — CID 125354076

About [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 125354076) has the molecular formula C23H27ClN4O8S and a molecular weight of 555.01 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 125354076
• Molecular Formula: C23H27ClN4O8S
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.12
• IUPAC Name: [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Sc1nnc(-c2ccccc2Cl)n1C
• InChI: InChI=1S/C23H27ClN4O8S/c1-11(29)25-18-20(35-14(4)32)19(34-13(3)31)17(10-33-12(2)30)36-22(18)37-23-27-26-21(28(23)5)15-8-6-7-9-16(15)24/h6-9,17-20,22H,10H2,1-5H3,(H,25,29)/t17-,18+,19-,20-,22+/m1/s1
• InChIKey: UIBDVSGDFNBCJN-BEZXDORVSA-N
• XLogP: 1.88
• TPSA: 147.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 125354076) is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Sc1nnc(-c2ccccc2Cl)n1C.

What is the InChIKey of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is UIBDVSGDFNBCJN-BEZXDORVSA-N. The full InChI is InChI=1S/C23H27ClN4O8S/c1-11(29)25-18-20(35-14(4)32)19(34-13(3)31)17(10-33-12(2)30)36-22(18)37-23-27-26-21(28(23)5)15-8-6-7-9-16(15)24/h6-9,17-20,22H,10H2,1-5H3,(H,25,29)/t17-,18+,19-,20-,22+/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 555.01 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 125354076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).