(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol

C89H120F2N22O10 — CID 162281552

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol (PubChem CID 162281552) has the molecular formula C89H120F2N22O10 and a molecular weight of 1696.08 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
• PubChem CID: 162281552
• Molecular Formula: C89H120F2N22O10
• Molecular Weight: 1696.08 g/mol
• Exact Mass: 1694.95
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
• SMILES: CC(C)N(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(C)(F)F)cc3[nH]2)C1.CCN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C31H43N7O3.C30H41N7O3.C28H36F2N8O4/c1-17(2)38(15-24-26(39)27(40)30(41-24)37-11-10-21-28(32)33-16-34-29(21)37)20-12-18(13-20)6-9-25-35-22-8-7-19(31(3,4)5)14-23(22)36-25;1-5-36(15-23-25(38)26(39)29(40-23)37-11-10-20-27(31)32-16-33-28(20)37)19-12-17(13-19)6-9-24-34-21-8-7-18(30(2,3)4)14-22(21)35-24;1-14(2)37(11-20-23(39)24(40)27(41-20)38-13-34-22-25(31)32-12-33-26(22)38)16-8-15(9-16)4-7-21-35-18-6-5-17(10-19(18)36-21)42-28(3,29)30/h7-8,10-11,14,16-18,20,24,26-27,30,39-40H,6,9,12-13,15H2,1-5H3,(H,35,36)(H2,32,33,34);7-8,10-11,14,16-17,19,23,25-26,29,38-39H,5-6,9,12-13,15H2,1-4H3,(H,34,35)(H2,31,32,33);5-6,10,12-16,20,23-24,27,39-40H,4,7-9,11H2,1-3H3,(H,35,36)(H2,31,32,33)/t18?,20?,24-,26-,27-,30-;17?,19?,23-,25-,26-,29-;15?,16?,20-,23-,24-,27-/m111/s1
• InChIKey: XPAVCXAKEFWXTI-RGHKFQCESA-N
• XLogP: 10.49
• TPSA: 437.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.08
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol (CID 162281552) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol is CC(C)N(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(C)(F)F)cc3[nH]2)C1.CCN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?

The InChIKey is XPAVCXAKEFWXTI-RGHKFQCESA-N. The full InChI is InChI=1S/C31H43N7O3.C30H41N7O3.C28H36F2N8O4/c1-17(2)38(15-24-26(39)27(40)30(41-24)37-11-10-21-28(32)33-16-34-29(21)37)20-12-18(13-20)6-9-25-35-22-8-7-19(31(3,4)5)14-23(22)36-25;1-5-36(15-23-25(38)26(39)29(40-23)37-11-10-20-27(31)32-16-33-28(20)37)19-12-17(13-19)6-9-24-34-21-8-7-18(30(2,3)4)14-22(21)35-24;1-14(2)37(11-20-23(39)24(40)27(41-20)38-13-34-22-25(31)32-12-33-26(22)38)16-8-15(9-16)4-7-21-35-18-6-5-17(10-19(18)36-21)42-28(3,29)30/h7-8,10-11,14,16-18,20,24,26-27,30,39-40H,6,9,12-13,15H2,1-5H3,(H,35,36)(H2,32,33,34);7-8,10-11,14,16-17,19,23,25-26,29,38-39H,5-6,9,12-13,15H2,1-4H3,(H,34,35)(H2,31,32,33);5-6,10,12-16,20,23-24,27,39-40H,4,7-9,11H2,1-3H3,(H,35,36)(H2,31,32,33)/t18?,20?,24-,26-,27-,30-;17?,19?,23-,25-,26-,29-;15?,16?,20-,23-,24-,27-/m111/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol has a molecular weight of 1696.08 g/mol, XLogP of 10.49, 26 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 162281552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).