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

C27H36N4O9S — CID 22696184

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

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 22696184) has the molecular formula C27H36N4O9S and a molecular weight of 592.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 22696184
• Molecular Formula: C27H36N4O9S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.22
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]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]1n1nc(COc2ccccc2)n(CC(C)C)c1=S
• InChI: InChI=1S/C27H36N4O9S/c1-15(2)12-30-22(14-37-20-10-8-7-9-11-20)29-31(27(30)41)26-23(28-16(3)32)25(39-19(6)35)24(38-18(5)34)21(40-26)13-36-17(4)33/h7-11,15,21,23-26H,12-14H2,1-6H3,(H,28,32)/t21-,23-,24-,25-,26-/m1/s1
• InChIKey: OCTQPFKURZVDGM-SMHDKVMMSA-N
• XLogP: 2.48
• TPSA: 149.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (CID 22696184) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]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]1n1nc(COc2ccccc2)n(CC(C)C)c1=S.

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

The InChIKey is OCTQPFKURZVDGM-SMHDKVMMSA-N. The full InChI is InChI=1S/C27H36N4O9S/c1-15(2)12-30-22(14-37-20-10-8-7-9-11-20)29-31(27(30)41)26-23(28-16(3)32)25(39-19(6)35)24(38-18(5)34)21(40-26)13-36-17(4)33/h7-11,15,21,23-26H,12-14H2,1-6H3,(H,28,32)/t21-,23-,24-,25-,26-/m1/s1.

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

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 592.67 g/mol, XLogP of 2.48, 11 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-[4-(2-methylpropyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 22696184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).