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

C25H32N4O9S — CID 98221604

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

[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 98221604) has the molecular formula C25H32N4O9S and a molecular weight of 564.62 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)methyl]-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-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 98221604
• Molecular Formula: C25H32N4O9S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.19
• IUPAC Name: [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)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(COc2ccccc2C)n1C
• InChI: InChI=1S/C25H32N4O9S/c1-13-9-7-8-10-18(13)35-12-20-27-28-25(29(20)6)39-24-21(26-14(2)30)23(37-17(5)33)22(36-16(4)32)19(38-24)11-34-15(3)31/h7-10,19,21-24H,11-12H2,1-6H3,(H,26,30)/t19-,21-,22+,23-,24+/m0/s1
• InChIKey: GDZJPAKEKJDVRZ-SMQFJCFBSA-N
• XLogP: 1.45
• TPSA: 157.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-methyl-5-[(2-methylphenoxy)methyl]-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-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 98221604) is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)methyl]-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-methyl-5-[(2-methylphenoxy)methyl]-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-methyl-5-[(2-methylphenoxy)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(COc2ccccc2C)n1C.

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

The InChIKey is GDZJPAKEKJDVRZ-SMQFJCFBSA-N. The full InChI is InChI=1S/C25H32N4O9S/c1-13-9-7-8-10-18(13)35-12-20-27-28-25(29(20)6)39-24-21(26-14(2)30)23(37-17(5)33)22(36-16(4)32)19(38-24)11-34-15(3)31/h7-10,19,21-24H,11-12H2,1-6H3,(H,26,30)/t19-,21-,22+,23-,24+/m0/s1.

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

[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 564.62 g/mol, XLogP of 1.45, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98221604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).