(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea

C173H236Cl3F6N55O27 — CID 161142394

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea
SMILESCC(C)N(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCc1cccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)c1.CN(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[C@@H](CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.Cc1cc2[nH]c(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)nc2cc1Cl
InChIInChI=1S/C28H41N7O4.C26H38N8O4.C25H33ClN8O3.C25H36N8O4.C24H30ClF3N8O4.C23H32N8O4.C22H26ClF3N8O4/c1-17(2)34(13-7-6-8-21(36)33-19-11-9-18(10-12-19)28(3,4)5)14-20-23(37)24(38)27(39-20)35-16-32-22-25(29)30-15-31-26(22)35;1-15(31-25(37)32-17-8-6-16(7-9-17)26(2,3)4)10-11-33(5)12-18-20(35)21(36)24(38-18)34-14-30-19-22(27)28-13-29-23(19)34;1-13(2)33(7-5-4-6-19-31-16-8-14(3)15(26)9-17(16)32-19)10-18-21(35)22(36)25(37-18)34-12-30-20-23(27)28-11-29-24(20)34;1-4-16-7-5-8-17(11-16)31-25(36)27-9-6-10-32(15(2)3)12-18-20(34)21(35)24(37-18)33-14-30-19-22(26)28-13-29-23(19)33;1-12(2)35(7-3-6-30-23(39)34-13-4-5-15(25)14(8-13)24(26,27)28)9-16-18(37)19(38)22(40-16)36-11-33-17-20(29)31-10-32-21(17)36;1-3-14-6-4-7-15(10-14)29-23(34)25-8-5-9-30(2)11-16-18(32)19(33)22(35-16)31-13-28-17-20(24)26-12-27-21(17)31;1-33(6-2-5-28-21(37)32-11-3-4-13(23)12(7-11)22(24,25)26)8-14-16(35)17(36)20(38-14)34-10-31-15-18(27)29-9-30-19(15)34/h9-12,15-17,20,23-24,27,37-38H,6-8,13-14H2,1-5H3,(H,33,36)(H2,29,30,31);6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,28,29)(H2,31,32,37);8-9,11-13,18,21-22,25,35-36H,4-7,10H2,1-3H3,(H,31,32)(H2,27,28,29);5,7-8,11,13-15,18,20-21,24,34-35H,4,6,9-10,12H2,1-3H3,(H2,26,28,29)(H2,27,31,36);4-5,8,10-12,16,18-19,22,37-38H,3,6-7,9H2,1-2H3,(H2,29,31,32)(H2,30,34,39);4,6-7,10,12-13,16,18-19,22,32-33H,3,5,8-9,11H2,1-2H3,(H2,24,26,27)(H2,25,29,34);3-4,7,9-10,14,16-17,20,35-36H,2,5-6,8H2,1H3,(H2,27,29,30)(H2,28,32,37)/t20-,23-,24-,27-;15-,18+,20+,21+,24+;18-,21-,22-,25-;18-,20-,21-,24-;2*16-,18-,19-,22-;14-,16-,17-,20-/m1011111/s1
InChIKeyUNPSKALJMDFNLF-UIYPKPKRSA-N
MW3738.50 g/mol
LogP14.01
Rot. Bonds63

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea (PubChem CID 161142394) has the molecular formula C173H236Cl3F6N55O27 and a molecular weight of 3738.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea
PubChem CID161142394
Molecular FormulaC173H236Cl3F6N55O27
Molecular Weight3738.50 g/mol
Exact Mass3734.78
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea
SMILESCC(C)N(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCc1cccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)c1.CN(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[C@@H](CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.Cc1cc2[nH]c(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)nc2cc1Cl
InChIInChI=1S/C28H41N7O4.C26H38N8O4.C25H33ClN8O3.C25H36N8O4.C24H30ClF3N8O4.C23H32N8O4.C22H26ClF3N8O4/c1-17(2)34(13-7-6-8-21(36)33-19-11-9-18(10-12-19)28(3,4)5)14-20-23(37)24(38)27(39-20)35-16-32-22-25(29)30-15-31-26(22)35;1-15(31-25(37)32-17-8-6-16(7-9-17)26(2,3)4)10-11-33(5)12-18-20(35)21(36)24(38-18)34-14-30-19-22(27)28-13-29-23(19)34;1-13(2)33(7-5-4-6-19-31-16-8-14(3)15(26)9-17(16)32-19)10-18-21(35)22(36)25(37-18)34-12-30-20-23(27)28-11-29-24(20)34;1-4-16-7-5-8-17(11-16)31-25(36)27-9-6-10-32(15(2)3)12-18-20(34)21(35)24(37-18)33-14-30-19-22(26)28-13-29-23(19)33;1-12(2)35(7-3-6-30-23(39)34-13-4-5-15(25)14(8-13)24(26,27)28)9-16-18(37)19(38)22(40-16)36-11-33-17-20(29)31-10-32-21(17)36;1-3-14-6-4-7-15(10-14)29-23(34)25-8-5-9-30(2)11-16-18(32)19(33)22(35-16)31-13-28-17-20(24)26-12-27-21(17)31;1-33(6-2-5-28-21(37)32-11-3-4-13(23)12(7-11)22(24,25)26)8-14-16(35)17(36)20(38-14)34-10-31-15-18(27)29-9-30-19(15)34/h9-12,15-17,20,23-24,27,37-38H,6-8,13-14H2,1-5H3,(H,33,36)(H2,29,30,31);6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,28,29)(H2,31,32,37);8-9,11-13,18,21-22,25,35-36H,4-7,10H2,1-3H3,(H,31,32)(H2,27,28,29);5,7-8,11,13-15,18,20-21,24,34-35H,4,6,9-10,12H2,1-3H3,(H2,26,28,29)(H2,27,31,36);4-5,8,10-12,16,18-19,22,37-38H,3,6-7,9H2,1-2H3,(H2,29,31,32)(H2,30,34,39);4,6-7,10,12-13,16,18-19,22,32-33H,3,5,8-9,11H2,1-2H3,(H2,24,26,27)(H2,25,29,34);3-4,7,9-10,14,16-17,20,35-36H,2,5-6,8H2,1H3,(H2,27,29,30)(H2,28,32,37)/t20-,23-,24-,27-;15-,18+,20+,21+,24+;18-,21-,22-,25-;18-,20-,21-,24-;2*16-,18-,19-,22-;14-,16-,17-,20-/m1011111/s1
InChIKeyUNPSKALJMDFNLF-UIYPKPKRSA-N
XLogP14.01
TPSA1121.28 Ų
H-Bond Donors33
H-Bond Acceptors70
Rotatable Bonds63
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003738.50
LogP ≤ 514.01
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1070

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea with MolForge

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Related Compounds

1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea
CID 67973951
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67973700
(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
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
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 57384118
1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea
CID 160992337
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-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[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-(5,6-dimethyl-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-fluoro-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 159030751
1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 155558010
N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
CID 130228092
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 57406960
1-[3-[[(2R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 147964399

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea (CID 161142394) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea is CC(C)N(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCc1cccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)c1.CN(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[C@@H](CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.Cc1cc2[nH]c(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)nc2cc1Cl.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea?
The InChIKey is UNPSKALJMDFNLF-UIYPKPKRSA-N. The full InChI is InChI=1S/C28H41N7O4.C26H38N8O4.C25H33ClN8O3.C25H36N8O4.C24H30ClF3N8O4.C23H32N8O4.C22H26ClF3N8O4/c1-17(2)34(13-7-6-8-21(36)33-19-11-9-18(10-12-19)28(3,4)5)14-20-23(37)24(38)27(39-20)35-16-32-22-25(29)30-15-31-26(22)35;1-15(31-25(37)32-17-8-6-16(7-9-17)26(2,3)4)10-11-33(5)12-18-20(35)21(36)24(38-18)34-14-30-19-22(27)28-13-29-23(19)34;1-13(2)33(7-5-4-6-19-31-16-8-14(3)15(26)9-17(16)32-19)10-18-21(35)22(36)25(37-18)34-12-30-20-23(27)28-11-29-24(20)34;1-4-16-7-5-8-17(11-16)31-25(36)27-9-6-10-32(15(2)3)12-18-20(34)21(35)24(37-18)33-14-30-19-22(26)28-13-29-23(19)33;1-12(2)35(7-3-6-30-23(39)34-13-4-5-15(25)14(8-13)24(26,27)28)9-16-18(37)19(38)22(40-16)36-11-33-17-20(29)31-10-32-21(17)36;1-3-14-6-4-7-15(10-14)29-23(34)25-8-5-9-30(2)11-16-18(32)19(33)22(35-16)31-13-28-17-20(24)26-12-27-21(17)31;1-33(6-2-5-28-21(37)32-11-3-4-13(23)12(7-11)22(24,25)26)8-14-16(35)17(36)20(38-14)34-10-31-15-18(27)29-9-30-19(15)34/h9-12,15-17,20,23-24,27,37-38H,6-8,13-14H2,1-5H3,(H,33,36)(H2,29,30,31);6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,28,29)(H2,31,32,37);8-9,11-13,18,21-22,25,35-36H,4-7,10H2,1-3H3,(H,31,32)(H2,27,28,29);5,7-8,11,13-15,18,20-21,24,34-35H,4,6,9-10,12H2,1-3H3,(H2,26,28,29)(H2,27,31,36);4-5,8,10-12,16,18-19,22,37-38H,3,6-7,9H2,1-2H3,(H2,29,31,32)(H2,30,34,39);4,6-7,10,12-13,16,18-19,22,32-33H,3,5,8-9,11H2,1-2H3,(H2,24,26,27)(H2,25,29,34);3-4,7,9-10,14,16-17,20,35-36H,2,5-6,8H2,1H3,(H2,27,29,30)(H2,28,32,37)/t20-,23-,24-,27-;15-,18+,20+,21+,24+;18-,21-,22-,25-;18-,20-,21-,24-;2*16-,18-,19-,22-;14-,16-,17-,20-/m1011111/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea has a molecular weight of 3738.50 g/mol, XLogP of 14.01, 63 rotatable bonds, 33 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 161142394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).