(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-(6-aminopurin-9-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-(6-aminopurin-9-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

C161H211Cl3N46O18 — CID 159074037

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-(6-aminopurin-9-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-(6-aminopurin-9-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)ncnc32)[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)ncnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[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/C30H42N8O3.C28H37N7O3.2C27H35ClN8O3.C26H32ClN7O3.C23H30N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23;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;2*1-13(2)35(16-7-15(8-16)4-5-21-33-18-6-14(3)17(28)9-19(18)34-21)10-20-23(37)24(38)27(39-20)36-12-32-22-25(29)30-11-31-26(22)36;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/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33);5-8,12,14-15,17,21,23-24,27,36-37H,9-11,13H2,1-4H3,(H,32,33)(H2,29,30,31);2*6,9,11-13,15-16,20,23-24,27,37-38H,4-5,7-8,10H2,1-3H3,(H,33,34)(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)/t17?,19?,22-,25-,26-,29-;15?,17?,21-,23-,24-,27-;2*15?,16?,20-,23-,24-,27-;14?,15?,20-,22-,23-,26-;12?,13?,16-,19-,20-,23-/m111111/s1
InChIKeyKAAIXTZMXOLQBS-CFFMHVQMSA-N
MW3185.12 g/mol
LogP15.44
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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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 159074037) has the molecular formula C161H211Cl3N46O18 and a molecular weight of 3185.12 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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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 CID159074037
Molecular FormulaC161H211Cl3N46O18
Molecular Weight3185.12 g/mol
Exact Mass3181.61
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-(6-aminopurin-9-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-(6-aminopurin-9-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)ncnc32)[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)ncnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[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/C30H42N8O3.C28H37N7O3.2C27H35ClN8O3.C26H32ClN7O3.C23H30N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23;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;2*1-13(2)35(16-7-15(8-16)4-5-21-33-18-6-14(3)17(28)9-19(18)34-21)10-20-23(37)24(38)27(39-20)36-12-32-22-25(29)30-11-31-26(22)36;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/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33);5-8,12,14-15,17,21,23-24,27,36-37H,9-11,13H2,1-4H3,(H,32,33)(H2,29,30,31);2*6,9,11-13,15-16,20,23-24,27,37-38H,4-5,7-8,10H2,1-3H3,(H,33,34)(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)/t17?,19?,22-,25-,26-,29-;15?,17?,21-,23-,24-,27-;2*15?,16?,20-,23-,24-,27-;14?,15?,20-,22-,23-,26-;12?,13?,16-,19-,20-,23-/m111111/s1
InChIKeyKAAIXTZMXOLQBS-CFFMHVQMSA-N
XLogP15.44
TPSA887.84 Ų
H-Bond Donors26
H-Bond Acceptors58
Rotatable Bonds44
Heavy Atoms228
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003185.12
LogP ≤ 515.44
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1058

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-(6-aminopurin-9-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-(6-aminopurin-9-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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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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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 159074037) 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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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)ncnc32)[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)ncnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1Cl.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[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-(6-aminopurin-9-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-(6-aminopurin-9-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 KAAIXTZMXOLQBS-CFFMHVQMSA-N. The full InChI is InChI=1S/C30H42N8O3.C28H37N7O3.2C27H35ClN8O3.C26H32ClN7O3.C23H30N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23;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;2*1-13(2)35(16-7-15(8-16)4-5-21-33-18-6-14(3)17(28)9-19(18)34-21)10-20-23(37)24(38)27(39-20)36-12-32-22-25(29)30-11-31-26(22)36;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/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33);5-8,12,14-15,17,21,23-24,27,36-37H,9-11,13H2,1-4H3,(H,32,33)(H2,29,30,31);2*6,9,11-13,15-16,20,23-24,27,37-38H,4-5,7-8,10H2,1-3H3,(H,33,34)(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)/t17?,19?,22-,25-,26-,29-;15?,17?,21-,23-,24-,27-;2*15?,16?,20-,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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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 3185.12 g/mol, XLogP of 15.44, 44 rotatable bonds, 26 hydrogen bond donors, and 58 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-(6-aminopurin-9-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-(6-aminopurin-9-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 159074037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).