[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate

C36H29N3O8S2 — CID 99657387

About [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate (PubChem CID 99657387) has the molecular formula C36H29N3O8S2 and a molecular weight of 695.78 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 99657387
• Molecular Formula: C36H29N3O8S2
• Molecular Weight: 695.78 g/mol
• Exact Mass: 695.14
• IUPAC Name: [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@@H]1O[C@H](n2nc(SCc3ccccc3)c(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H29N3O8S2/c40-33(24-15-7-2-8-16-24)44-21-27-28(46-34(41)25-17-9-3-10-18-25)29(47-35(42)26-19-11-4-12-20-26)32(45-27)39-36(43)37-30(48)31(38-39)49-22-23-13-5-1-6-14-23/h1-20,27-29,32H,21-22H2,(H,37,43,48)/t27-,28+,29-,32-/m0/s1
• InChIKey: CJAVQGNQEZZJRN-ZRDZJBIISA-N
• XLogP: 5.80
• TPSA: 138.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.78
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate (CID 99657387) is [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1O[C@H](n2nc(SCc3ccccc3)c(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is CJAVQGNQEZZJRN-ZRDZJBIISA-N. The full InChI is InChI=1S/C36H29N3O8S2/c40-33(24-15-7-2-8-16-24)44-21-27-28(46-34(41)25-17-9-3-10-18-25)29(47-35(42)26-19-11-4-12-20-26)32(45-27)39-36(43)37-30(48)31(38-39)49-22-23-13-5-1-6-14-23/h1-20,27-29,32H,21-22H2,(H,37,43,48)/t27-,28+,29-,32-/m0/s1.

What are the key properties of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate?

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 695.78 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-benzylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 99657387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).