ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane

C46H41F4IN12O2S2 — CID 160760703

About ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane

ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane (PubChem CID 160760703) has the molecular formula C46H41F4IN12O2S2 and a molecular weight of 1060.95 g/mol. Its IUPAC name is ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane.

Molecular Properties

• Compound Name: ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane
• PubChem CID: 160760703
• Molecular Formula: C46H41F4IN12O2S2
• Molecular Weight: 1060.95 g/mol
• Exact Mass: 1060.19
• IUPAC Name: ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane
• SMILES: CC.CI.CSC1Nc2cnc(-n3cnc4ccc(F)cc43)nc2N1[C@@H]1CCOc2c(F)cccc21.Fc1ccc2ncn(-c3ncc4[nH]c(=S)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1
• InChI: InChI=1S/C22H18F2N6OS.C21H14F2N6OS.C2H6.CH3I/c1-32-22-27-16-10-25-21(29-11-26-15-6-5-12(23)9-18(15)29)28-20(16)30(22)17-7-8-31-19-13(17)3-2-4-14(19)24;22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(31)26-15)16-6-7-30-18-12(16)2-1-3-13(18)23;2*1-2/h2-6,9-11,17,22,27H,7-8H2,1H3;1-5,8-10,16H,6-7H2,(H,26,31);1-2H3;1H3/t17-,22?;16-;;/m11../s1
• InChIKey: RYAHXUKITXVVEN-LBYUXWCWSA-N
• XLogP: 11.05
• TPSA: 141.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.95
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane?

The IUPAC name of ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane (CID 160760703) is ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane.

What is the SMILES notation for ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane?

The canonical SMILES for ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane is CC.CI.CSC1Nc2cnc(-n3cnc4ccc(F)cc43)nc2N1[C@@H]1CCOc2c(F)cccc21.Fc1ccc2ncn(-c3ncc4[nH]c(=S)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1.

What is the InChIKey of ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane?

The InChIKey is RYAHXUKITXVVEN-LBYUXWCWSA-N. The full InChI is InChI=1S/C22H18F2N6OS.C21H14F2N6OS.C2H6.CH3I/c1-32-22-27-16-10-25-21(29-11-26-15-6-5-12(23)9-18(15)29)28-20(16)30(22)17-7-8-31-19-13(17)3-2-4-14(19)24;22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(31)26-15)16-6-7-30-18-12(16)2-1-3-13(18)23;2*1-2/h2-6,9-11,17,22,27H,7-8H2,1H3;1-5,8-10,16H,6-7H2,(H,26,31);1-2H3;1H3/t17-,22?;16-;;/m11../s1.

What are the key properties of ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane?

ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane has a molecular weight of 1060.95 g/mol, XLogP of 11.05, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane is sourced from PubChem (CID 160760703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).