(2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol

C59H78F3N15O6 — CID 157341851

About (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol (PubChem CID 157341851) has the molecular formula C59H78F3N15O6 and a molecular weight of 1150.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
• PubChem CID: 157341851
• Molecular Formula: C59H78F3N15O6
• Molecular Weight: 1150.37 g/mol
• Exact Mass: 1149.62
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
• SMILES: CC(C)(C)c1ccc2nc(CCC3CC(N(C[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC(F)(F)F)C3)[nH]c2c1.CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C30H38F3N7O3.C29H40N8O3/c1-29(2,3)17-5-6-20-21(12-17)38-23(37-20)7-4-16-10-18(11-16)39(14-30(31,32)33)13-22-24(41)25(42)28(43-22)40-9-8-19-26(34)35-15-36-27(19)40;1-5-36(13-21-24(38)25(39)28(40-21)37-15-33-23-26(30)31-14-32-27(23)37)18-10-16(11-18)6-9-22-34-19-8-7-17(29(2,3)4)12-20(19)35-22/h5-6,8-9,12,15-16,18,22,24-25,28,41-42H,4,7,10-11,13-14H2,1-3H3,(H,37,38)(H2,34,35,36);7-8,12,14-16,18,21,24-25,28,38-39H,5-6,9-11,13H2,1-4H3,(H,34,35)(H2,30,31,32)/t16?,18?,22-,24-,25-,28-;16?,18?,21-,24-,25-,28-/m11/s1
• InChIKey: BGMHYYJDRUYHLL-FCIUYXMASA-N
• XLogP: 7.02
• TPSA: 289.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.37
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol (CID 157341851) is (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol is CC(C)(C)c1ccc2nc(CCC3CC(N(C[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC(F)(F)F)C3)[nH]c2c1.CCN(C[C@H]1O[C@@H](n2cnc3c(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-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?

The InChIKey is BGMHYYJDRUYHLL-FCIUYXMASA-N. The full InChI is InChI=1S/C30H38F3N7O3.C29H40N8O3/c1-29(2,3)17-5-6-20-21(12-17)38-23(37-20)7-4-16-10-18(11-16)39(14-30(31,32)33)13-22-24(41)25(42)28(43-22)40-9-8-19-26(34)35-15-36-27(19)40;1-5-36(13-21-24(38)25(39)28(40-21)37-15-33-23-26(30)31-14-32-27(23)37)18-10-16(11-18)6-9-22-34-19-8-7-17(29(2,3)4)12-20(19)35-22/h5-6,8-9,12,15-16,18,22,24-25,28,41-42H,4,7,10-11,13-14H2,1-3H3,(H,37,38)(H2,34,35,36);7-8,12,14-16,18,21,24-25,28,38-39H,5-6,9-11,13H2,1-4H3,(H,34,35)(H2,30,31,32)/t16?,18?,22-,24-,25-,28-;16?,18?,21-,24-,25-,28-/m11/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-aminopurin-9-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol has a molecular weight of 1150.37 g/mol, XLogP of 7.02, 16 rotatable bonds, 8 hydrogen bond donors, and 19 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-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]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 157341851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).