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

C29H32N4O9S — CID 133268682

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

[(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 133268682) has the molecular formula C29H32N4O9S and a molecular weight of 612.66 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 133268682
• Molecular Formula: C29H32N4O9S
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.19
• IUPAC Name: [(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-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(-c2ccccc2)c1=S
• InChI: InChI=1S/C29H32N4O9S/c1-17(34)30-25-27(41-20(4)37)26(40-19(3)36)23(15-38-18(2)35)42-28(25)33-29(43)32(21-11-7-5-8-12-21)24(31-33)16-39-22-13-9-6-10-14-22/h5-14,23,25-28H,15-16H2,1-4H3,(H,30,34)/t23-,25-,26-,27-,28-/m0/s1
• InChIKey: LHYHPIKIWNHFEJ-BLVAWXTGSA-N
• XLogP: 2.81
• TPSA: 149.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	2.81
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 [(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (CID 133268682) is [(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-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(-c2ccccc2)c1=S.

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

The InChIKey is LHYHPIKIWNHFEJ-BLVAWXTGSA-N. The full InChI is InChI=1S/C29H32N4O9S/c1-17(34)30-25-27(41-20(4)37)26(40-19(3)36)23(15-38-18(2)35)42-28(25)33-29(43)32(21-11-7-5-8-12-21)24(31-33)16-39-22-13-9-6-10-14-22/h5-14,23,25-28H,15-16H2,1-4H3,(H,30,34)/t23-,25-,26-,27-,28-/m0/s1.

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

[(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 612.66 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 133268682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).