[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate

C18H20N6O7S — CID 11798335

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate (PubChem CID 11798335) has the molecular formula C18H20N6O7S and a molecular weight of 464.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 11798335
• Molecular Formula: C18H20N6O7S
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.11
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)n4ncn(C)c4nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H20N6O7S/c1-8(25)28-5-11-13(29-9(2)26)14(30-10(3)27)16(31-11)23-6-19-12-15(23)21-18-22(4)7-20-24(18)17(12)32/h6-7,11,13-14,16H,5H2,1-4H3/t11-,13-,14-,16-/m1/s1
• InChIKey: VYOTXKXHSPJNRQ-XKVFNRALSA-N
• XLogP: 0.47
• TPSA: 141.07 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate (CID 11798335) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)n4ncn(C)c4nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate?

The InChIKey is VYOTXKXHSPJNRQ-XKVFNRALSA-N. The full InChI is InChI=1S/C18H20N6O7S/c1-8(25)28-5-11-13(29-9(2)26)14(30-10(3)27)16(31-11)23-6-19-12-15(23)21-18-22(4)7-20-24(18)17(12)32/h6-7,11,13-14,16H,5H2,1-4H3/t11-,13-,14-,16-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate has a molecular weight of 464.46 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-9-sulfanylidene-[1,2,4]triazolo[1,5-a]purin-3-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11798335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).