(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol

C160H221N45O23S3 — CID 160742373

IUPAC(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol
SMILESCC(C)(C)c1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)(C)c1ccc2nc(CCCCS(=O)(=O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1.CC(C)(C)c1ccc2nc(CCCCSC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1.CC(C)N(CCCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O.CC(C)Oc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1
InChIInChI=1S/C29H42N8O3.C28H39N7O3.C27H38N8O4.C26H36N8O5S.C25H33N7O5S.C25H33N7O3S/c1-17(2)36(12-8-6-7-9-22-34-19-11-10-18(29(3,4)5)13-20(19)35-22)14-21-24(38)25(39)28(40-21)37-16-33-23-26(30)31-15-32-27(23)37;1-17(2)34(11-7-6-8-23-32-19-10-9-18(28(3,4)5)12-20(19)33-23)14-22-24(36)25(37)27(38-22)35-16-31-21-13-29-15-30-26(21)35;1-15(2)34(10-6-5-7-21-32-18-9-8-17(38-16(3)4)11-19(18)33-21)12-20-23(36)24(37)27(39-20)35-14-31-22-25(28)29-13-30-26(22)35;1-26(2,3)15-8-9-16-17(11-15)32-19(31-16)7-5-6-10-33(40(4,37)38)12-18-21(35)22(36)25(39-18)34-14-30-20-23(27)28-13-29-24(20)34;1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-38(35,36)11-17-20(33)21(34)24(37-17)32-13-29-19-22(26)27-12-28-23(19)32;1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-36-11-17-20(33)21(34)24(35-17)32-13-29-19-22(26)27-12-28-23(19)32/h10-11,13,15-17,21,24-25,28,38-39H,6-9,12,14H2,1-5H3,(H,34,35)(H2,30,31,32);9-10,12-13,15-17,22,24-25,27,36-37H,6-8,11,14H2,1-5H3,(H,32,33);8-9,11,13-16,20,23-24,27,36-37H,5-7,10,12H2,1-4H3,(H,32,33)(H2,28,29,30);8-9,11,13-14,18,21-22,25,35-36H,5-7,10,12H2,1-4H3,(H,31,32)(H2,27,28,29);7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28);7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28)/t21-,24-,25-,28-;22-,24-,25-,27-;20-,23-,24-,27-;18-,21-,22-,25-;2*17-,20-,21-,24-/m111111/s1
InChIKeyRVTGJJYIWDEVNS-MRTVTTBMSA-N
MW3239.02 g/mol
LogP15.18
Rot. Bonds55

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol (PubChem CID 160742373) has the molecular formula C160H221N45O23S3 and a molecular weight of 3239.02 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol
PubChem CID160742373
Molecular FormulaC160H221N45O23S3
Molecular Weight3239.02 g/mol
Exact Mass3236.67
IUPAC Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol
SMILESCC(C)(C)c1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)(C)c1ccc2nc(CCCCS(=O)(=O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1.CC(C)(C)c1ccc2nc(CCCCSC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1.CC(C)N(CCCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O.CC(C)Oc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1
InChIInChI=1S/C29H42N8O3.C28H39N7O3.C27H38N8O4.C26H36N8O5S.C25H33N7O5S.C25H33N7O3S/c1-17(2)36(12-8-6-7-9-22-34-19-11-10-18(29(3,4)5)13-20(19)35-22)14-21-24(38)25(39)28(40-21)37-16-33-23-26(30)31-15-32-27(23)37;1-17(2)34(11-7-6-8-23-32-19-10-9-18(28(3,4)5)12-20(19)33-23)14-22-24(36)25(37)27(38-22)35-16-31-21-13-29-15-30-26(21)35;1-15(2)34(10-6-5-7-21-32-18-9-8-17(38-16(3)4)11-19(18)33-21)12-20-23(36)24(37)27(39-20)35-14-31-22-25(28)29-13-30-26(22)35;1-26(2,3)15-8-9-16-17(11-15)32-19(31-16)7-5-6-10-33(40(4,37)38)12-18-21(35)22(36)25(39-18)34-14-30-20-23(27)28-13-29-24(20)34;1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-38(35,36)11-17-20(33)21(34)24(37-17)32-13-29-19-22(26)27-12-28-23(19)32;1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-36-11-17-20(33)21(34)24(35-17)32-13-29-19-22(26)27-12-28-23(19)32/h10-11,13,15-17,21,24-25,28,38-39H,6-9,12,14H2,1-5H3,(H,34,35)(H2,30,31,32);9-10,12-13,15-17,22,24-25,27,36-37H,6-8,11,14H2,1-5H3,(H,32,33);8-9,11,13-16,20,23-24,27,36-37H,5-7,10,12H2,1-4H3,(H,32,33)(H2,28,29,30);8-9,11,13-14,18,21-22,25,35-36H,5-7,10,12H2,1-4H3,(H,31,32)(H2,27,28,29);7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28);7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28)/t21-,24-,25-,28-;22-,24-,25-,27-;20-,23-,24-,27-;18-,21-,22-,25-;2*17-,20-,21-,24-/m111111/s1
InChIKeyRVTGJJYIWDEVNS-MRTVTTBMSA-N
XLogP15.18
TPSA952.39 Ų
H-Bond Donors23
H-Bond Acceptors62
Rotatable Bonds55
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003239.02
LogP ≤ 515.18
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1062

Analyze (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one;5-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]-1-(4-tert-butylphenyl)pentan-2-one;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol
CID 162072579
2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol
CID 77390506
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 67975506
9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67975365
9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67989184
2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 77390502
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 67975470
(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
CID 73294775
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
CID 77352661
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);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol;(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 159746654
(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]-propan-2-ylamino]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-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 162278974
1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)pentan-2-one
CID 158867596

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol (CID 160742373) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol is CC(C)(C)c1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)(C)c1ccc2nc(CCCCS(=O)(=O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1.CC(C)(C)c1ccc2nc(CCCCSC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1.CC(C)N(CCCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O.CC(C)Oc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol?
The InChIKey is RVTGJJYIWDEVNS-MRTVTTBMSA-N. The full InChI is InChI=1S/C29H42N8O3.C28H39N7O3.C27H38N8O4.C26H36N8O5S.C25H33N7O5S.C25H33N7O3S/c1-17(2)36(12-8-6-7-9-22-34-19-11-10-18(29(3,4)5)13-20(19)35-22)14-21-24(38)25(39)28(40-21)37-16-33-23-26(30)31-15-32-27(23)37;1-17(2)34(11-7-6-8-23-32-19-10-9-18(28(3,4)5)12-20(19)33-23)14-22-24(36)25(37)27(38-22)35-16-31-21-13-29-15-30-26(21)35;1-15(2)34(10-6-5-7-21-32-18-9-8-17(38-16(3)4)11-19(18)33-21)12-20-23(36)24(37)27(39-20)35-14-31-22-25(28)29-13-30-26(22)35;1-26(2,3)15-8-9-16-17(11-15)32-19(31-16)7-5-6-10-33(40(4,37)38)12-18-21(35)22(36)25(39-18)34-14-30-20-23(27)28-13-29-24(20)34;1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-38(35,36)11-17-20(33)21(34)24(37-17)32-13-29-19-22(26)27-12-28-23(19)32;1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-36-11-17-20(33)21(34)24(35-17)32-13-29-19-22(26)27-12-28-23(19)32/h10-11,13,15-17,21,24-25,28,38-39H,6-9,12,14H2,1-5H3,(H,34,35)(H2,30,31,32);9-10,12-13,15-17,22,24-25,27,36-37H,6-8,11,14H2,1-5H3,(H,32,33);8-9,11,13-16,20,23-24,27,36-37H,5-7,10,12H2,1-4H3,(H,32,33)(H2,28,29,30);8-9,11,13-14,18,21-22,25,35-36H,5-7,10,12H2,1-4H3,(H,31,32)(H2,27,28,29);7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28);7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28)/t21-,24-,25-,28-;22-,24-,25-,27-;20-,23-,24-,27-;18-,21-,22-,25-;2*17-,20-,21-,24-/m111111/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol has a molecular weight of 3239.02 g/mol, XLogP of 15.18, 55 rotatable bonds, 23 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[5-(6-tert-butyl-1H-benzimidazol-2-yl)pentyl-propan-2-ylamino]methyl]oxolane-3,4-diol;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]methanesulfonamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-5-purin-9-yloxolane-3,4-diol is sourced from PubChem (CID 160742373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).