3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane

C80H100F3N15O15S — CID 167708834

About 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane

3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane (PubChem CID 167708834) has the molecular formula C80H100F3N15O15S and a molecular weight of 1600.83 g/mol. Its IUPAC name is 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane
• PubChem CID: 167708834
• Molecular Formula: C80H100F3N15O15S
• Molecular Weight: 1600.83 g/mol
• Exact Mass: 1599.72
• IUPAC Name: 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane
• SMILES: C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C12CCC(CC1)CC2.C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C12CCC(CC1)CC2.CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)O.O=C(O)C12CCC(CC1)CC2.S
• InChI: InChI=1S/C22H26FN5O3.C21H24FN5O4.C15H20O4.C13H14FN5O2.C9H14O2.H2S/c1-3-22(4-2)14(30-19(29)21-8-5-13(6-9-21)7-10-21)11-15(31-22)28-12-25-16-17(24)26-20(23)27-18(16)28;1-2-21(10-28)13(30-18(29)20-6-3-12(4-7-20)5-8-20)9-14(31-21)27-11-24-15-16(23)25-19(22)26-17(15)27;1-9-6-10(2)14(12(7-9)19-11(3)16)15(4,5)8-13(17)18;1-3-13(4-2)7(20)5-8(21-13)19-6-16-9-10(15)17-12(14)18-11(9)19;10-8(11)9-4-1-7(2-5-9)3-6-9;/h1,12-15H,4-11H2,2H3,(H2,24,26,27);1,11-14,28H,3-10H2,(H2,23,25,26);6-7H,8H2,1-5H3,(H,17,18);1,6-8,20H,4-5H2,2H3,(H2,15,17,18);7H,1-6H2,(H,10,11);1H2/t13?,14-,15+,21?,22+;12?,13-,14+,20?,21+;;7-,8+,13+;;/m00.0../s1
• InChIKey: ZNAXSJRZKOEXCW-LFTWKUMQSA-N
• XLogP: 10.59
• TPSA: 430.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1600.83
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane?

The IUPAC name of 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane (CID 167708834) is 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane.

What is the SMILES notation for 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane?

The canonical SMILES for 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane is C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C12CCC(CC1)CC2.C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C12CCC(CC1)CC2.CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)O.O=C(O)C12CCC(CC1)CC2.S.

What is the InChIKey of 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane?

The InChIKey is ZNAXSJRZKOEXCW-LFTWKUMQSA-N. The full InChI is InChI=1S/C22H26FN5O3.C21H24FN5O4.C15H20O4.C13H14FN5O2.C9H14O2.H2S/c1-3-22(4-2)14(30-19(29)21-8-5-13(6-9-21)7-10-21)11-15(31-22)28-12-25-16-17(24)26-20(23)27-18(16)28;1-2-21(10-28)13(30-18(29)20-6-3-12(4-7-20)5-8-20)9-14(31-21)27-11-24-15-16(23)25-19(22)26-17(15)27;1-9-6-10(2)14(12(7-9)19-11(3)16)15(4,5)8-13(17)18;1-3-13(4-2)7(20)5-8(21-13)19-6-16-9-10(15)17-12(14)18-11(9)19;10-8(11)9-4-1-7(2-5-9)3-6-9;/h1,12-15H,4-11H2,2H3,(H2,24,26,27);1,11-14,28H,3-10H2,(H2,23,25,26);6-7H,8H2,1-5H3,(H,17,18);1,6-8,20H,4-5H2,2H3,(H2,15,17,18);7H,1-6H2,(H,10,11);1H2/t13?,14-,15+,21?,22+;12?,13-,14+,20?,21+;;7-,8+,13+;;/m00.0../s1.

What are the key properties of 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane?

3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane has a molecular weight of 1600.83 g/mol, XLogP of 10.59, 15 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane is sourced from PubChem (CID 167708834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).