[(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate

C26H30N4O11S — CID 11973690

About [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate

[(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate (PubChem CID 11973690) has the molecular formula C26H30N4O11S and a molecular weight of 606.61 g/mol. Its IUPAC name is [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
• PubChem CID: 11973690
• Molecular Formula: C26H30N4O11S
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.16
• IUPAC Name: [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(/C=C/c2nn([C@@H]3OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3OC(C)=O)c(=S)n(N)c2=O)cc1
• InChI: InChI=1S/C26H30N4O11S/c1-13(31)37-12-20-21(38-14(2)32)22(39-15(3)33)23(40-16(4)34)25(41-20)30-26(42)29(27)24(35)19(28-30)11-8-17-6-9-18(36-5)10-7-17/h6-11,20-23,25H,12,27H2,1-5H3/b11-8+/t20?,21-,22-,23?,25-/m1/s1
• InChIKey: KMNYGGBQUOHDOV-IKNQDWFXSA-N
• XLogP: 0.92
• TPSA: 189.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate (CID 11973690) is [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate is COc1ccc(/C=C/c2nn([C@@H]3OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3OC(C)=O)c(=S)n(N)c2=O)cc1.

What is the InChIKey of [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate?

The InChIKey is KMNYGGBQUOHDOV-IKNQDWFXSA-N. The full InChI is InChI=1S/C26H30N4O11S/c1-13(31)37-12-20-21(38-14(2)32)22(39-15(3)33)23(40-16(4)34)25(41-20)30-26(42)29(27)24(35)19(28-30)11-8-17-6-9-18(36-5)10-7-17/h6-11,20-23,25H,12,27H2,1-5H3/b11-8+/t20?,21-,22-,23?,25-/m1/s1.

What are the key properties of [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate?

[(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate has a molecular weight of 606.61 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11973690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).