1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate

C160H220N44O28 — CID 160877668

IUPAC1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate
SMILESCC(=O)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(CNC(=O)Nc1ccc(C(C)(C)C)cc1)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC[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.CN(CCCCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccccc1Oc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.COC(=O)c1cccc(CC(=O)CCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C28H41N7O4.C27H32N8O5.C27H40N8O4.C27H39N7O4.C26H36N8O5.C25H32N6O6/c1-28(2,3)18-8-10-19(11-9-18)33-27(38)31-13-6-5-7-15-34(4)16-21-23(36)24(37)26(39-21)35-17-32-22-20(29)12-14-30-25(22)35;1-34(14-20-22(36)23(37)26(40-20)35-16-32-21-24(28)30-15-31-25(21)35)13-7-12-29-27(38)33-18-10-5-6-11-19(18)39-17-8-3-2-4-9-17;1-6-17(32-26(38)33-18-9-7-16(8-10-18)27(2,3)4)11-12-34(5)13-19-21(36)22(37)25(39-19)35-15-31-20-23(28)29-14-30-24(20)35;1-16(12-30-26(37)32-18-8-6-17(7-9-18)27(2,3)4)13-33(5)14-20-22(35)23(36)25(38-20)34-15-31-21-19(28)10-11-29-24(21)34;1-15(35)33(11-5-10-28-25(38)32-17-8-6-16(7-9-17)26(2,3)4)12-18-20(36)21(37)24(39-18)34-14-31-19-22(27)29-13-30-23(19)34;1-30(9-4-3-8-17(32)11-15-6-5-7-16(10-15)25(35)36-2)12-18-20(33)21(34)24(37-18)31-14-29-19-22(26)27-13-28-23(19)31/h8-12,14,17,21,23-24,26,36-37H,5-7,13,15-16H2,1-4H3,(H2,29,30)(H2,31,33,38);2-6,8-11,15-16,20,22-23,26,36-37H,7,12-14H2,1H3,(H2,28,30,31)(H2,29,33,38);7-10,14-15,17,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,29,30)(H2,32,33,38);6-11,15-16,20,22-23,25,35-36H,12-14H2,1-5H3,(H2,28,29)(H2,30,32,37);6-9,13-14,18,20-21,24,36-37H,5,10-12H2,1-4H3,(H2,27,29,30)(H2,28,32,38);5-7,10,13-14,18,20-21,24,33-34H,3-4,8-9,11-12H2,1-2H3,(H2,26,27,28)/t21-,23-,24-,26-;20-,22-,23-,26-;17-,19+,21+,22+,25+;16?,20-,22-,23-,25-;2*18-,20-,21-,24-/m110111/s1
InChIKeySMPNZULXGGWZNR-GIQRWVQESA-N
MW3207.80 g/mol
LogP11.50
Rot. Bonds56

About 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate

1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate (PubChem CID 160877668) has the molecular formula C160H220N44O28 and a molecular weight of 3207.80 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate.

Molecular Properties

Compound Name1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate
PubChem CID160877668
Molecular FormulaC160H220N44O28
Molecular Weight3207.80 g/mol
Exact Mass3205.71
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate
SMILESCC(=O)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(CNC(=O)Nc1ccc(C(C)(C)C)cc1)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC[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.CN(CCCCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccccc1Oc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.COC(=O)c1cccc(CC(=O)CCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C28H41N7O4.C27H32N8O5.C27H40N8O4.C27H39N7O4.C26H36N8O5.C25H32N6O6/c1-28(2,3)18-8-10-19(11-9-18)33-27(38)31-13-6-5-7-15-34(4)16-21-23(36)24(37)26(39-21)35-17-32-22-20(29)12-14-30-25(22)35;1-34(14-20-22(36)23(37)26(40-20)35-16-32-21-24(28)30-15-31-25(21)35)13-7-12-29-27(38)33-18-10-5-6-11-19(18)39-17-8-3-2-4-9-17;1-6-17(32-26(38)33-18-9-7-16(8-10-18)27(2,3)4)11-12-34(5)13-19-21(36)22(37)25(39-19)35-15-31-20-23(28)29-14-30-24(20)35;1-16(12-30-26(37)32-18-8-6-17(7-9-18)27(2,3)4)13-33(5)14-20-22(35)23(36)25(38-20)34-15-31-21-19(28)10-11-29-24(21)34;1-15(35)33(11-5-10-28-25(38)32-17-8-6-16(7-9-17)26(2,3)4)12-18-20(36)21(37)24(39-18)34-14-31-19-22(27)29-13-30-23(19)34;1-30(9-4-3-8-17(32)11-15-6-5-7-16(10-15)25(35)36-2)12-18-20(33)21(34)24(37-18)31-14-29-19-22(26)27-13-28-23(19)31/h8-12,14,17,21,23-24,26,36-37H,5-7,13,15-16H2,1-4H3,(H2,29,30)(H2,31,33,38);2-6,8-11,15-16,20,22-23,26,36-37H,7,12-14H2,1H3,(H2,28,30,31)(H2,29,33,38);7-10,14-15,17,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,29,30)(H2,32,33,38);6-11,15-16,20,22-23,25,35-36H,12-14H2,1-5H3,(H2,28,29)(H2,30,32,37);6-9,13-14,18,20-21,24,36-37H,5,10-12H2,1-4H3,(H2,27,29,30)(H2,28,32,38);5-7,10,13-14,18,20-21,24,33-34H,3-4,8-9,11-12H2,1-2H3,(H2,26,27,28)/t21-,23-,24-,26-;20-,22-,23-,26-;17-,19+,21+,22+,25+;16?,20-,22-,23-,25-;2*18-,20-,21-,24-/m110111/s1
InChIKeySMPNZULXGGWZNR-GIQRWVQESA-N
XLogP11.50
TPSA984.84 Ų
H-Bond Donors28
H-Bond Acceptors61
Rotatable Bonds56
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003207.80
LogP ≤ 511.50
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1061

Analyze 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate with MolForge

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Related Compounds

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
CID 44590527
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 44590531
3-(2-aminopropan-2-yl)-N-[4-methyl-3-(1,3,3-trimethyl-2-oxopyrrolo[2,3-b]pyridin-5-yl)phenyl]-5-(trifluoromethyl)benzamide;2-(1,1-difluoroethyl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide;3-[(dimethylamino)methyl]-N-[(3E)-4-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]penta-1,3-dien-2-yl]-5-(trifluoromethyl)benzamide;2-(2-fluoropropan-2-yl)-N-[3-[6-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide;2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 159437123
N-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 159847367
6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;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-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one
CID 159927638
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-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;1-(4-tert-butylphenyl)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-(oxetan-3-yl)amino]hexan-2-one;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one
CID 161227725
6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;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-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one
CID 161338656
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[6-(4-tert-butylphenyl)-5-oxohexyl]-methyl-(oxetan-3-yl)azanium;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;6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate
CID 161786864
N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide;2-[[2-(2-fluorocarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(2-methylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
CID 162196747
2-[3-[3-[[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(2-benzyl-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid);2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 167536808
2-[3-[3-[[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 167548291
2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 167559114

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate (CID 160877668) is 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate is CC(=O)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(CNC(=O)Nc1ccc(C(C)(C)C)cc1)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC[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.CN(CCCCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccccc1Oc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.COC(=O)c1cccc(CC(=O)CCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate?
The InChIKey is SMPNZULXGGWZNR-GIQRWVQESA-N. The full InChI is InChI=1S/C28H41N7O4.C27H32N8O5.C27H40N8O4.C27H39N7O4.C26H36N8O5.C25H32N6O6/c1-28(2,3)18-8-10-19(11-9-18)33-27(38)31-13-6-5-7-15-34(4)16-21-23(36)24(37)26(39-21)35-17-32-22-20(29)12-14-30-25(22)35;1-34(14-20-22(36)23(37)26(40-20)35-16-32-21-24(28)30-15-31-25(21)35)13-7-12-29-27(38)33-18-10-5-6-11-19(18)39-17-8-3-2-4-9-17;1-6-17(32-26(38)33-18-9-7-16(8-10-18)27(2,3)4)11-12-34(5)13-19-21(36)22(37)25(39-19)35-15-31-20-23(28)29-14-30-24(20)35;1-16(12-30-26(37)32-18-8-6-17(7-9-18)27(2,3)4)13-33(5)14-20-22(35)23(36)25(38-20)34-15-31-21-19(28)10-11-29-24(21)34;1-15(35)33(11-5-10-28-25(38)32-17-8-6-16(7-9-17)26(2,3)4)12-18-20(36)21(37)24(39-18)34-14-31-19-22(27)29-13-30-23(19)34;1-30(9-4-3-8-17(32)11-15-6-5-7-16(10-15)25(35)36-2)12-18-20(33)21(34)24(37-18)31-14-29-19-22(26)27-13-28-23(19)31/h8-12,14,17,21,23-24,26,36-37H,5-7,13,15-16H2,1-4H3,(H2,29,30)(H2,31,33,38);2-6,8-11,15-16,20,22-23,26,36-37H,7,12-14H2,1H3,(H2,28,30,31)(H2,29,33,38);7-10,14-15,17,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,29,30)(H2,32,33,38);6-11,15-16,20,22-23,25,35-36H,12-14H2,1-5H3,(H2,28,29)(H2,30,32,37);6-9,13-14,18,20-21,24,36-37H,5,10-12H2,1-4H3,(H2,27,29,30)(H2,28,32,38);5-7,10,13-14,18,20-21,24,33-34H,3-4,8-9,11-12H2,1-2H3,(H2,26,27,28)/t21-,23-,24-,26-;20-,22-,23-,26-;17-,19+,21+,22+,25+;16?,20-,22-,23-,25-;2*18-,20-,21-,24-/m110111/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate?
1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate has a molecular weight of 3207.80 g/mol, XLogP of 11.50, 56 rotatable bonds, 28 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-3-(4-tert-butylphenyl)urea;N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[(3S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-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-(2-phenoxyphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate is sourced from PubChem (CID 160877668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).