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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol

C83H107F3N22O10 — CID 157246702

IUPACbis((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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCC(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.CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/2C28H37N7O3.C27H33F3N8O4/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;1-13(2)37(10-19-22(39)23(40)26(41-19)38-12-34-21-24(31)32-11-33-25(21)38)15-7-14(8-15)3-6-20-35-17-5-4-16(9-18(17)36-20)42-27(28,29)30/h2*6-7,12-16,20,23-24,27,36-37H,4-5,8-11H2,1-3H3,(H,33,34)(H2,29,30,31);4-5,9,11-15,19,22-23,26,39-40H,3,6-8,10H2,1-2H3,(H,35,36)(H2,31,32,33)/t2*15?,16?,20-,23-,24-,27-;14?,15?,19-,22-,23-,26-/m111/s1
InChIKeyAVVYBXNKDKEMMP-FVSJNJFFSA-N
MW1629.91 g/mol
LogP10.21
Rot. Bonds23

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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (PubChem CID 157246702) has the molecular formula C83H107F3N22O10 and a molecular weight of 1629.91 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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Namebis((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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
PubChem CID157246702
Molecular FormulaC83H107F3N22O10
Molecular Weight1629.91 g/mol
Exact Mass1628.85
IUPAC Namebis((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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCC(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.CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/2C28H37N7O3.C27H33F3N8O4/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;1-13(2)37(10-19-22(39)23(40)26(41-19)38-12-34-21-24(31)32-11-33-25(21)38)15-7-14(8-15)3-6-20-35-17-5-4-16(9-18(17)36-20)42-27(28,29)30/h2*6-7,12-16,20,23-24,27,36-37H,4-5,8-11H2,1-3H3,(H,33,34)(H2,29,30,31);4-5,9,11-15,19,22-23,26,39-40H,3,6-8,10H2,1-2H3,(H,35,36)(H2,31,32,33)/t2*15?,16?,20-,23-,24-,27-;14?,15?,19-,22-,23-,26-/m111/s1
InChIKeyAVVYBXNKDKEMMP-FVSJNJFFSA-N
XLogP10.21
TPSA456.44 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001629.91
LogP ≤ 510.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67775910
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776587
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67774706
(2R,3S,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67775906
(2R,3S,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776535
7-[5-Deoxy-5-[methyl-[cis3-[2-[6-(trifluoromethoxy)-1Hbenzimidazol-2-yl]Ethyl-]cyclobutyl]amino]-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67776537
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776585
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776732
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776859
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67963260
2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 77352841
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 77353167

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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (CID 157246702) 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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]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.CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The InChIKey is AVVYBXNKDKEMMP-FVSJNJFFSA-N. The full InChI is InChI=1S/2C28H37N7O3.C27H33F3N8O4/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;1-13(2)37(10-19-22(39)23(40)26(41-19)38-12-34-21-24(31)32-11-33-25(21)38)15-7-14(8-15)3-6-20-35-17-5-4-16(9-18(17)36-20)42-27(28,29)30/h2*6-7,12-16,20,23-24,27,36-37H,4-5,8-11H2,1-3H3,(H,33,34)(H2,29,30,31);4-5,9,11-15,19,22-23,26,39-40H,3,6-8,10H2,1-2H3,(H,35,36)(H2,31,32,33)/t2*15?,16?,20-,23-,24-,27-;14?,15?,19-,22-,23-,26-/m111/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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 1629.91 g/mol, XLogP of 10.21, 23 rotatable bonds, 12 hydrogen bond donors, and 29 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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 157246702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).