2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol

C40H54N20O6 — CID 59343096

About 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol

2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 59343096) has the molecular formula C40H54N20O6 and a molecular weight of 911.01 g/mol. Its IUPAC name is 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol
• PubChem CID: 59343096
• Molecular Formula: C40H54N20O6
• Molecular Weight: 911.01 g/mol
• Exact Mass: 910.45
• IUPAC Name: 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCC(Nc6nc(NCCc7cn(C)cn7)nc7c6ncn7C6OC(C)C(O)C6O)CC5)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C40H54N20O6/c1-5-60-54-34(53-55-60)31-28(62)30(64)38(66-31)59-19-46-26-33(50-40(52-36(26)59)42-13-11-24-15-57(4)17-44-24)48-22-8-6-21(7-9-22)47-32-25-35(58(18-45-25)37-29(63)27(61)20(2)65-37)51-39(49-32)41-12-10-23-14-56(3)16-43-23/h14-22,27-31,37-38,61-64H,5-13H2,1-4H3,(H2,41,47,49,51)(H2,42,48,50,52)/t20?,21?,22?,27?,28-,29?,30+,31-,37?,38+/m0/s1
• InChIKey: GAMVOARZLOKFEO-HCYKNYLASA-N
• XLogP: 0.21
• TPSA: 313.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.01
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol?

The IUPAC name of 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol (CID 59343096) is 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol.

What is the SMILES notation for 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol?

The canonical SMILES for 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCC(Nc6nc(NCCc7cn(C)cn7)nc7c6ncn7C6OC(C)C(O)C6O)CC5)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol?

The InChIKey is GAMVOARZLOKFEO-HCYKNYLASA-N. The full InChI is InChI=1S/C40H54N20O6/c1-5-60-54-34(53-55-60)31-28(62)30(64)38(66-31)59-19-46-26-33(50-40(52-36(26)59)42-13-11-24-15-57(4)17-44-24)48-22-8-6-21(7-9-22)47-32-25-35(58(18-45-25)37-29(63)27(61)20(2)65-37)51-39(49-32)41-12-10-23-14-56(3)16-43-23/h14-22,27-31,37-38,61-64H,5-13H2,1-4H3,(H2,41,47,49,51)(H2,42,48,50,52)/t20?,21?,22?,27?,28-,29?,30+,31-,37?,38+/m0/s1.

What are the key properties of 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol?

2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 911.01 g/mol, XLogP of 0.21, 16 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 59343096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).