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

C119H158N30O10 — CID 162293304

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

bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 162293304) has the molecular formula C119H158N30O10 and a molecular weight of 2168.77 g/mol. Its IUPAC name is bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
• PubChem CID: 162293304
• Molecular Formula: C119H158N30O10
• Molecular Weight: 2168.77 g/mol
• Exact Mass: 2167.28
• IUPAC Name: bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
• SMILES: CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C4(C)CCC4)cc3[nH]2)C1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C4(C)CCC4)cc3[nH]2)C1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C4(C)CCC4)cc3[nH]2)C1
• InChI: InChI=1S/C31H41N7O2.C30H41N7O2.2C29H38N8O3/c1-31(9-3-10-31)20-5-6-23-24(15-20)36-26(35-23)7-4-18-12-21(13-18)37(2)16-19-14-25(28(40)27(19)39)38-11-8-22-29(32)33-17-34-30(22)38;1-30(2,3)19-6-7-22-23(14-19)35-25(34-22)8-5-17-11-20(12-17)36(4)15-18-13-24(27(39)26(18)38)37-10-9-21-28(31)32-16-33-29(21)37;2*1-29(8-3-9-29)17-5-6-19-20(12-17)35-22(34-19)7-4-16-10-18(11-16)36(2)13-21-24(38)25(39)28(40-21)37-15-33-23-26(30)31-14-32-27(23)37/h5-6,8,11,15,17-19,21,25,27-28,39-40H,3-4,7,9-10,12-14,16H2,1-2H3,(H,35,36)(H2,32,33,34);6-7,9-10,14,16-18,20,24,26-27,38-39H,5,8,11-13,15H2,1-4H3,(H,34,35)(H2,31,32,33);2*5-6,12,14-16,18,21,24-25,28,38-39H,3-4,7-11,13H2,1-2H3,(H,34,35)(H2,30,31,32)/t18?,19-,21?,25-,27-,28+;17?,18-,20?,24-,26-,27+;2*16?,18?,21-,24-,25-,28-/m1111/s1
• InChIKey: YVNNGUQTQXRBJR-UCEMPSQPSA-N
• XLogP: 13.15
• TPSA: 560.68 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.77
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

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

The IUPAC name of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol (CID 162293304) is bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol.

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

The canonical SMILES for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol is CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C4(C)CCC4)cc3[nH]2)C1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C4(C)CCC4)cc3[nH]2)C1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C4(C)CCC4)cc3[nH]2)C1.

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

The InChIKey is YVNNGUQTQXRBJR-UCEMPSQPSA-N. The full InChI is InChI=1S/C31H41N7O2.C30H41N7O2.2C29H38N8O3/c1-31(9-3-10-31)20-5-6-23-24(15-20)36-26(35-23)7-4-18-12-21(13-18)37(2)16-19-14-25(28(40)27(19)39)38-11-8-22-29(32)33-17-34-30(22)38;1-30(2,3)19-6-7-22-23(14-19)35-25(34-22)8-5-17-11-20(12-17)36(4)15-18-13-24(27(39)26(18)38)37-10-9-21-28(31)32-16-33-29(21)37;2*1-29(8-3-9-29)17-5-6-19-20(12-17)35-22(34-19)7-4-16-10-18(11-16)36(2)13-21-24(38)25(39)28(40-21)37-15-33-23-26(30)31-14-32-27(23)37/h5-6,8,11,15,17-19,21,25,27-28,39-40H,3-4,7,9-10,12-14,16H2,1-2H3,(H,35,36)(H2,32,33,34);6-7,9-10,14,16-18,20,24,26-27,38-39H,5,8,11-13,15H2,1-4H3,(H,34,35)(H2,31,32,33);2*5-6,12,14-16,18,21,24-25,28,38-39H,3-4,7-11,13H2,1-2H3,(H,34,35)(H2,30,31,32)/t18?,19-,21?,25-,27-,28+;17?,18-,20?,24-,26-,27+;2*16?,18?,21-,24-,25-,28-/m1111/s1.

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

bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 2168.77 g/mol, XLogP of 13.15, 31 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 162293304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).