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

C24H28N4O10S — CID 102473011

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate (PubChem CID 102473011) has the molecular formula C24H28N4O10S and a molecular weight of 564.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 102473011
• Molecular Formula: C24H28N4O10S
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.15
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2nc(Cc3ccccc3)c(=O)n(N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H28N4O10S/c1-12(29)34-11-18-19(35-13(2)30)20(36-14(3)31)21(37-15(4)32)23(38-18)28-24(39)27(25)22(33)17(26-28)10-16-8-6-5-7-9-16/h5-9,18-21,23H,10-11,25H2,1-4H3/t18-,19-,20+,21-,23-/m1/s1
• InChIKey: IKIQQXIYSSQXCR-ZFVIQDPVSA-N
• XLogP: 0.33
• TPSA: 180.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate (CID 102473011) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nc(Cc3ccccc3)c(=O)n(N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is IKIQQXIYSSQXCR-ZFVIQDPVSA-N. The full InChI is InChI=1S/C24H28N4O10S/c1-12(29)34-11-18-19(35-13(2)30)20(36-14(3)31)21(37-15(4)32)23(38-18)28-24(39)27(25)22(33)17(26-28)10-16-8-6-5-7-9-16/h5-9,18-21,23H,10-11,25H2,1-4H3/t18-,19-,20+,21-,23-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 564.57 g/mol, XLogP of 0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102473011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).