(2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol

C164H214Cl3N43O18 — CID 157112667

IUPAC(2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
SMILESCC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.Cc1cc2[nH]c(CCC3CC(N(C)C[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Nc1ncnc2c1NCN2[C@@H]1O[C@H](CNC2CC(CCc3nc4ccccc4[nH]3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H43N7O3.2C28H36ClN7O3.C28H37N7O3.C26H32ClN7O3.C23H30N8O3/c1-17(2)37(15-24-27(39)28(40)30(41-24)38-16-34-26-21(32)10-11-33-29(26)38)20-12-18(13-20)6-9-25-35-22-8-7-19(31(3,4)5)14-23(22)36-25;2*1-14(2)35(17-9-16(10-17)4-5-23-33-20-8-15(3)18(29)11-21(20)34-23)12-22-25(37)26(38)28(39-22)36-13-32-24-19(30)6-7-31-27(24)36;1-28(2,3)16-5-6-19-20(12-16)33-22(32-19)11-15-9-17(10-15)34(4)13-21-23(36)24(37)27(38-21)35-8-7-18-25(29)30-14-31-26(18)35;1-13-7-18-19(10-17(13)27)32-21(31-18)4-3-14-8-15(9-14)33(2)11-20-22(35)23(36)26(37-20)34-6-5-16-24(28)29-12-30-25(16)34;24-21-18-22(27-10-26-21)31(11-28-18)23-20(33)19(32)16(34-23)9-25-13-7-12(8-13)5-6-17-29-14-3-1-2-4-15(14)30-17/h7-8,10-11,14,16-18,20,24,27-28,30,39-40H,6,9,12-13,15H2,1-5H3,(H2,32,33)(H,35,36);2*6-8,11,13-14,16-17,22,25-26,28,37-38H,4-5,9-10,12H2,1-3H3,(H2,30,31)(H,33,34);5-8,12,14-15,17,21,23-24,27,36-37H,9-11,13H2,1-4H3,(H,32,33)(H2,29,30,31);5-7,10,12,14-15,20,22-23,26,35-36H,3-4,8-9,11H2,1-2H3,(H,31,32)(H2,28,29,30);1-4,10,12-13,16,19-20,23,25,28,32-33H,5-9,11H2,(H,29,30)(H2,24,26,27)/t18?,20?,24-,27-,28-,30-;2*16?,17?,22-,25-,26-,28-;15?,17?,21-,23-,24-,27-;14?,15?,20-,22-,23-,26-;12?,13?,16-,19-,20-,23-/m111111/s1
InChIKeyAHANWAWZRSZWLG-HEDZPBJNSA-N
MW3182.16 g/mol
LogP17.26
Rot. Bonds44

About (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol (PubChem CID 157112667) has the molecular formula C164H214Cl3N43O18 and a molecular weight of 3182.16 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
PubChem CID157112667
Molecular FormulaC164H214Cl3N43O18
Molecular Weight3182.16 g/mol
Exact Mass3178.62
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
SMILESCC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.Cc1cc2[nH]c(CCC3CC(N(C)C[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Nc1ncnc2c1NCN2[C@@H]1O[C@H](CNC2CC(CCc3nc4ccccc4[nH]3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H43N7O3.2C28H36ClN7O3.C28H37N7O3.C26H32ClN7O3.C23H30N8O3/c1-17(2)37(15-24-27(39)28(40)30(41-24)38-16-34-26-21(32)10-11-33-29(26)38)20-12-18(13-20)6-9-25-35-22-8-7-19(31(3,4)5)14-23(22)36-25;2*1-14(2)35(17-9-16(10-17)4-5-23-33-20-8-15(3)18(29)11-21(20)34-23)12-22-25(37)26(38)28(39-22)36-13-32-24-19(30)6-7-31-27(24)36;1-28(2,3)16-5-6-19-20(12-16)33-22(32-19)11-15-9-17(10-15)34(4)13-21-23(36)24(37)27(38-21)35-8-7-18-25(29)30-14-31-26(18)35;1-13-7-18-19(10-17(13)27)32-21(31-18)4-3-14-8-15(9-14)33(2)11-20-22(35)23(36)26(37-20)34-6-5-16-24(28)29-12-30-25(16)34;24-21-18-22(27-10-26-21)31(11-28-18)23-20(33)19(32)16(34-23)9-25-13-7-12(8-13)5-6-17-29-14-3-1-2-4-15(14)30-17/h7-8,10-11,14,16-18,20,24,27-28,30,39-40H,6,9,12-13,15H2,1-5H3,(H2,32,33)(H,35,36);2*6-8,11,13-14,16-17,22,25-26,28,37-38H,4-5,9-10,12H2,1-3H3,(H2,30,31)(H,33,34);5-8,12,14-15,17,21,23-24,27,36-37H,9-11,13H2,1-4H3,(H,32,33)(H2,29,30,31);5-7,10,12,14-15,20,22-23,26,35-36H,3-4,8-9,11H2,1-2H3,(H,31,32)(H2,28,29,30);1-4,10,12-13,16,19-20,23,25,28,32-33H,5-9,11H2,(H,29,30)(H2,24,26,27)/t18?,20?,24-,27-,28-,30-;2*16?,17?,22-,25-,26-,28-;15?,17?,21-,23-,24-,27-;14?,15?,20-,22-,23-,26-;12?,13?,16-,19-,20-,23-/m111111/s1
InChIKeyAHANWAWZRSZWLG-HEDZPBJNSA-N
XLogP17.26
TPSA849.17 Ų
H-Bond Donors26
H-Bond Acceptors55
Rotatable Bonds44
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003182.16
LogP ≤ 517.26
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1055

Analyze (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[1-[[(1S,3R,4R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol
CID 89510022
2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol
CID 123400701
CID 157090512
CID 157090512
bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-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-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol;(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 157156432
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol
CID 157169251
CID 157184929
CID 157184929
(2R,3R,4S,5R)-2-(6-aminopurin-9-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-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol;bis((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);(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;(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 157315086
(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;bis((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]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol)
CID 157316957
(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
CID 157464813
CID 157464813
bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)
CID 157491563
1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 157591757

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol (CID 157112667) is (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol is CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.Cc1cc2[nH]c(CCC3CC(N(C)C[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Nc1ncnc2c1NCN2[C@@H]1O[C@H](CNC2CC(CCc3nc4ccccc4[nH]3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol?
The InChIKey is AHANWAWZRSZWLG-HEDZPBJNSA-N. The full InChI is InChI=1S/C31H43N7O3.2C28H36ClN7O3.C28H37N7O3.C26H32ClN7O3.C23H30N8O3/c1-17(2)37(15-24-27(39)28(40)30(41-24)38-16-34-26-21(32)10-11-33-29(26)38)20-12-18(13-20)6-9-25-35-22-8-7-19(31(3,4)5)14-23(22)36-25;2*1-14(2)35(17-9-16(10-17)4-5-23-33-20-8-15(3)18(29)11-21(20)34-23)12-22-25(37)26(38)28(39-22)36-13-32-24-19(30)6-7-31-27(24)36;1-28(2,3)16-5-6-19-20(12-16)33-22(32-19)11-15-9-17(10-15)34(4)13-21-23(36)24(37)27(38-21)35-8-7-18-25(29)30-14-31-26(18)35;1-13-7-18-19(10-17(13)27)32-21(31-18)4-3-14-8-15(9-14)33(2)11-20-22(35)23(36)26(37-20)34-6-5-16-24(28)29-12-30-25(16)34;24-21-18-22(27-10-26-21)31(11-28-18)23-20(33)19(32)16(34-23)9-25-13-7-12(8-13)5-6-17-29-14-3-1-2-4-15(14)30-17/h7-8,10-11,14,16-18,20,24,27-28,30,39-40H,6,9,12-13,15H2,1-5H3,(H2,32,33)(H,35,36);2*6-8,11,13-14,16-17,22,25-26,28,37-38H,4-5,9-10,12H2,1-3H3,(H2,30,31)(H,33,34);5-8,12,14-15,17,21,23-24,27,36-37H,9-11,13H2,1-4H3,(H,32,33)(H2,29,30,31);5-7,10,12,14-15,20,22-23,26,35-36H,3-4,8-9,11H2,1-2H3,(H,31,32)(H2,28,29,30);1-4,10,12-13,16,19-20,23,25,28,32-33H,5-9,11H2,(H,29,30)(H2,24,26,27)/t18?,20?,24-,27-,28-,30-;2*16?,17?,22-,25-,26-,28-;15?,17?,21-,23-,24-,27-;14?,15?,20-,22-,23-,26-;12?,13?,16-,19-,20-,23-/m111111/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol has a molecular weight of 3182.16 g/mol, XLogP of 17.26, 44 rotatable bonds, 26 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-[[[3-[2-(1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 157112667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).