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

C24H30N4O8S — CID 98450438

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

[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 98450438) has the molecular formula C24H30N4O8S and a molecular weight of 534.59 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 98450438
• Molecular Formula: C24H30N4O8S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.18
• IUPAC Name: [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CCn1c(S[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)nnc1-c1ccccc1
• InChI: InChI=1S/C24H30N4O8S/c1-6-28-22(17-10-8-7-9-11-17)26-27-24(28)37-23-19(25-13(2)29)21(35-16(5)32)20(34-15(4)31)18(36-23)12-33-14(3)30/h7-11,18-21,23H,6,12H2,1-5H3,(H,25,29)/t18-,19-,20+,21-,23+/m0/s1
• InChIKey: KTNMCEHJGUQNFK-KHYDEXNFSA-N
• XLogP: 1.71
• TPSA: 147.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	1.71
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 [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate (CID 98450438) is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate is CCn1c(S[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)nnc1-c1ccccc1.

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

The InChIKey is KTNMCEHJGUQNFK-KHYDEXNFSA-N. The full InChI is InChI=1S/C24H30N4O8S/c1-6-28-22(17-10-8-7-9-11-17)26-27-24(28)37-23-19(25-13(2)29)21(35-16(5)32)20(34-15(4)31)18(36-23)12-33-14(3)30/h7-11,18-21,23H,6,12H2,1-5H3,(H,25,29)/t18-,19-,20+,21-,23+/m0/s1.

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

[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 534.59 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98450438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).