[(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate

C14H17N3O8S — CID 42108393

About [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate

[(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate (PubChem CID 42108393) has the molecular formula C14H17N3O8S and a molecular weight of 387.37 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate
• PubChem CID: 42108393
• Molecular Formula: C14H17N3O8S
• Molecular Weight: 387.37 g/mol
• Exact Mass: 387.07
• IUPAC Name: [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](n2ncc(=O)[nH]c2=S)OC[C@@H]1OC(C)=O
• InChI: InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(26)16-10(21)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/t9-,11+,12-,13+/m0/s1
• InChIKey: WWNGRXMBPRJWRM-ZBAXXZLZSA-N
• XLogP: -0.38
• TPSA: 138.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.37
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate?

The IUPAC name of [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate (CID 42108393) is [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate.

What is the SMILES notation for [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate?

The canonical SMILES for [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](n2ncc(=O)[nH]c2=S)OC[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate?

The InChIKey is WWNGRXMBPRJWRM-ZBAXXZLZSA-N. The full InChI is InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(26)16-10(21)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/t9-,11+,12-,13+/m0/s1.

What are the key properties of [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate?

[(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate has a molecular weight of 387.37 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate is sourced from PubChem (CID 42108393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).