bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol

C88H110ClF8N21O7 — CID 159725346

About bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol

bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol (PubChem CID 159725346) has the molecular formula C88H110ClF8N21O7 and a molecular weight of 1761.42 g/mol. Its IUPAC name is bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
• PubChem CID: 159725346
• Molecular Formula: C88H110ClF8N21O7
• Molecular Weight: 1761.42 g/mol
• Exact Mass: 1759.85
• IUPAC Name: bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
• SMILES: CC(C)(C)c1ccc2c(c1)N=C(CCC1CC(N(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)CC(F)(F)F)C1)C2.CC(C)(C)c1ccc2c(c1)N=C(CCC1CC(N(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)CC(F)(F)F)C1)C2.CN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(C(C)(F)F)cc3[nH]2)C1
• InChI: InChI=1S/2C30H38F3N7O3.C28H34ClF2N7O/c2*1-29(2,3)18-6-5-17-10-19(38-21(17)11-18)7-4-16-8-20(9-16)39(13-30(31,32)33)12-22-24(41)25(42)28(43-22)40-15-37-23-26(34)35-14-36-27(23)40;1-28(30,31)19-11-21-22(12-20(19)29)36-25(35-21)4-3-15-7-17(8-15)37(2)13-16-9-23(24(39)10-16)38-6-5-18-26(32)33-14-34-27(18)38/h2*5-6,11,14-16,20,22,24-25,28,41-42H,4,7-10,12-13H2,1-3H3,(H2,34,35,36);5-6,11-12,14-17,23-24,39H,3-4,7-10,13H2,1-2H3,(H,35,36)(H2,32,33,34)/t2*16?,20?,22-,24-,25-,28-;15?,16-,17?,23+,24+/m110/s1
• InChIKey: NAOFLFFXWXOVLO-LPXHXXCBSA-N
• XLogP: 13.46
• TPSA: 378.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1761.42
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?

The IUPAC name of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol (CID 159725346) is bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol.

What is the SMILES notation for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?

The canonical SMILES for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol is CC(C)(C)c1ccc2c(c1)N=C(CCC1CC(N(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)CC(F)(F)F)C1)C2.CC(C)(C)c1ccc2c(c1)N=C(CCC1CC(N(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)CC(F)(F)F)C1)C2.CN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(C(C)(F)F)cc3[nH]2)C1.

What is the InChIKey of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?

The InChIKey is NAOFLFFXWXOVLO-LPXHXXCBSA-N. The full InChI is InChI=1S/2C30H38F3N7O3.C28H34ClF2N7O/c2*1-29(2,3)18-6-5-17-10-19(38-21(17)11-18)7-4-16-8-20(9-16)39(13-30(31,32)33)12-22-24(41)25(42)28(43-22)40-15-37-23-26(34)35-14-36-27(23)40;1-28(30,31)19-11-21-22(12-20(19)29)36-25(35-21)4-3-15-7-17(8-15)37(2)13-16-9-23(24(39)10-16)38-6-5-18-26(32)33-14-34-27(18)38/h2*5-6,11,14-16,20,22,24-25,28,41-42H,4,7-10,12-13H2,1-3H3,(H2,34,35,36);5-6,11-12,14-17,23-24,39H,3-4,7-10,13H2,1-2H3,(H,35,36)(H2,32,33,34)/t2*16?,20?,22-,24-,25-,28-;15?,16-,17?,23+,24+/m110/s1.

What are the key properties of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?

bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 1761.42 g/mol, XLogP of 13.46, 24 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 159725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).