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

C135H171F6N37O18 — CID 162278970

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

bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol (PubChem CID 162278970) has the molecular formula C135H171F6N37O18 and a molecular weight of 2714.08 g/mol. Its IUPAC name is bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
• PubChem CID: 162278970
• Molecular Formula: C135H171F6N37O18
• Molecular Weight: 2714.08 g/mol
• Exact Mass: 2712.35
• IUPAC Name: bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
• SMILES: CC(C)(C)c1ccc2nc(CCC3CC(CC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)[nH]c2c1.CC(C)(C)c1ccc2nc(CCC3CC(CC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)[nH]c2c1.CN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(C)(F)F)cc3[nH]2)C1.CN(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.CN(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
• InChI: InChI=1S/2C28H37N7O3.C27H33F2N7O4.2C26H32F2N8O4/c2*1-28(2,3)17-6-7-18-19(12-17)34-21(33-18)9-5-16-10-15(11-16)4-8-20-23(36)24(37)27(38-20)35-14-32-22-25(29)30-13-31-26(22)35;1-27(28,29)40-16-4-5-18-19(11-16)34-21(33-18)6-3-14-9-15(10-14)35(2)12-20-22(37)23(38)26(39-20)36-8-7-17-24(30)31-13-32-25(17)36;2*1-26(27,28)40-15-4-5-16-17(9-15)34-19(33-16)6-3-13-7-14(8-13)35(2)10-18-21(37)22(38)25(39-18)36-12-32-20-23(29)30-11-31-24(20)36/h2*6-7,12-16,20,23-24,27,36-37H,4-5,8-11H2,1-3H3,(H,33,34)(H2,29,30,31);4-5,7-8,11,13-15,20,22-23,26,37-38H,3,6,9-10,12H2,1-2H3,(H,33,34)(H2,30,31,32);2*4-5,9,11-14,18,21-22,25,37-38H,3,6-8,10H2,1-2H3,(H,33,34)(H2,29,30,31)/t2*15?,16?,20-,23-,24-,27-;14?,15?,20-,22-,23-,26-;2*13?,14?,18-,21-,22-,25-/m11111/s1
• InChIKey: HKXMMNDHUMLNRI-FTMLRHOASA-N
• XLogP: 14.60
• TPSA: 764.47 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 50
• Rotatable Bonds: 41
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2714.08
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

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

The IUPAC name of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol (CID 162278970) is bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol.

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

The canonical SMILES for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol is CC(C)(C)c1ccc2nc(CCC3CC(CC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)[nH]c2c1.CC(C)(C)c1ccc2nc(CCC3CC(CC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)[nH]c2c1.CN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(C)(F)F)cc3[nH]2)C1.CN(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.CN(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.

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

The InChIKey is HKXMMNDHUMLNRI-FTMLRHOASA-N. The full InChI is InChI=1S/2C28H37N7O3.C27H33F2N7O4.2C26H32F2N8O4/c2*1-28(2,3)17-6-7-18-19(12-17)34-21(33-18)9-5-16-10-15(11-16)4-8-20-23(36)24(37)27(38-20)35-14-32-22-25(29)30-13-31-26(22)35;1-27(28,29)40-16-4-5-18-19(11-16)34-21(33-18)6-3-14-9-15(10-14)35(2)12-20-22(37)23(38)26(39-20)36-8-7-17-24(30)31-13-32-25(17)36;2*1-26(27,28)40-15-4-5-16-17(9-15)34-19(33-16)6-3-13-7-14(8-13)35(2)10-18-21(37)22(38)25(39-18)36-12-32-20-23(29)30-11-31-24(20)36/h2*6-7,12-16,20,23-24,27,36-37H,4-5,8-11H2,1-3H3,(H,33,34)(H2,29,30,31);4-5,7-8,11,13-15,20,22-23,26,37-38H,3,6,9-10,12H2,1-2H3,(H,33,34)(H2,30,31,32);2*4-5,9,11-14,18,21-22,25,37-38H,3,6-8,10H2,1-2H3,(H,33,34)(H2,29,30,31)/t2*15?,16?,20-,23-,24-,27-;14?,15?,20-,22-,23-,26-;2*13?,14?,18-,21-,22-,25-/m11111/s1.

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

bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol has a molecular weight of 2714.08 g/mol, XLogP of 14.60, 41 rotatable bonds, 20 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]ethyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 162278970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).