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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate

C159H220N46O28 — CID 160659135

IUPACN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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(C)CN(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)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[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/C28H42N8O4.C27H32N8O5.C27H40N8O4.C26H36N8O5.C26H38N8O4.C25H32N6O6/c1-17(2)13-35(12-6-11-30-27(39)34-19-9-7-18(8-10-19)28(3,4)5)14-20-22(37)23(38)26(40-20)36-16-33-21-24(29)31-15-32-25(21)36;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;1-27(2,3)17-8-10-18(11-9-17)33-26(38)29-12-6-5-7-13-34(4)14-19-21(36)22(37)25(39-19)35-16-32-20-23(28)30-15-31-24(20)35;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;1-15(10-28-25(37)32-17-8-6-16(7-9-17)26(2,3)4)11-33(5)12-18-20(35)21(36)24(38-18)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/h7-10,15-17,20,22-23,26,37-38H,6,11-14H2,1-5H3,(H2,29,31,32)(H2,30,34,39);2-6,8-11,15-16,20,22-23,26,36-37H,7,12-14H2,1H3,(H2,28,30,31)(H2,29,33,38);8-11,15-16,19,21-22,25,36-37H,5-7,12-14H2,1-4H3,(H2,28,30,31)(H2,29,33,38);6-9,13-14,18,20-21,24,36-37H,5,10-12H2,1-4H3,(H2,27,29,30)(H2,28,32,38);6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,29,30)(H2,28,32,37);5-7,10,13-14,18,20-21,24,33-34H,3-4,8-9,11-12H2,1-2H3,(H2,26,27,28)/t2*20-,22-,23-,26-;19-,21-,22-,25-;18-,20-,21-,24-;15?,18-,20-,21-,24-;18-,20-,21-,24-/m111111/s1
InChIKeyRLLBYYPVNHKNPN-CSXZABBDSA-N
MW3223.80 g/mol
LogP10.54
Rot. Bonds57

About 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate

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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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 160659135) has the molecular formula C159H220N46O28 and a molecular weight of 3223.80 g/mol. Its IUPAC name is 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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 NameN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate
PubChem CID160659135
Molecular FormulaC159H220N46O28
Molecular Weight3223.80 g/mol
Exact Mass3221.72
IUPAC NameN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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(C)CN(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)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[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/C28H42N8O4.C27H32N8O5.C27H40N8O4.C26H36N8O5.C26H38N8O4.C25H32N6O6/c1-17(2)13-35(12-6-11-30-27(39)34-19-9-7-18(8-10-19)28(3,4)5)14-20-22(37)23(38)26(40-20)36-16-33-21-24(29)31-15-32-25(21)36;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;1-27(2,3)17-8-10-18(11-9-17)33-26(38)29-12-6-5-7-13-34(4)14-19-21(36)22(37)25(39-19)35-16-32-20-23(28)30-15-31-24(20)35;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;1-15(10-28-25(37)32-17-8-6-16(7-9-17)26(2,3)4)11-33(5)12-18-20(35)21(36)24(38-18)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/h7-10,15-17,20,22-23,26,37-38H,6,11-14H2,1-5H3,(H2,29,31,32)(H2,30,34,39);2-6,8-11,15-16,20,22-23,26,36-37H,7,12-14H2,1H3,(H2,28,30,31)(H2,29,33,38);8-11,15-16,19,21-22,25,36-37H,5-7,12-14H2,1-4H3,(H2,28,30,31)(H2,29,33,38);6-9,13-14,18,20-21,24,36-37H,5,10-12H2,1-4H3,(H2,27,29,30)(H2,28,32,38);6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,29,30)(H2,28,32,37);5-7,10,13-14,18,20-21,24,33-34H,3-4,8-9,11-12H2,1-2H3,(H2,26,27,28)/t2*20-,22-,23-,26-;19-,21-,22-,25-;18-,20-,21-,24-;15?,18-,20-,21-,24-;18-,20-,21-,24-/m111111/s1
InChIKeyRLLBYYPVNHKNPN-CSXZABBDSA-N
XLogP10.54
TPSA1010.62 Ų
H-Bond Donors28
H-Bond Acceptors63
Rotatable Bonds57
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003223.80
LogP ≤ 510.54
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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

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
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
CID 167582280
CID 167582280
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-methoxy-2-phenylpurin-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]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 167589127
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 91488963

Frequently Asked Questions

What is the IUPAC name of 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate (CID 160659135) is 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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(C)CN(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)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[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 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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 RLLBYYPVNHKNPN-CSXZABBDSA-N. The full InChI is InChI=1S/C28H42N8O4.C27H32N8O5.C27H40N8O4.C26H36N8O5.C26H38N8O4.C25H32N6O6/c1-17(2)13-35(12-6-11-30-27(39)34-19-9-7-18(8-10-19)28(3,4)5)14-20-22(37)23(38)26(40-20)36-16-33-21-24(29)31-15-32-25(21)36;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;1-27(2,3)17-8-10-18(11-9-17)33-26(38)29-12-6-5-7-13-34(4)14-19-21(36)22(37)25(39-19)35-16-32-20-23(28)30-15-31-24(20)35;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;1-15(10-28-25(37)32-17-8-6-16(7-9-17)26(2,3)4)11-33(5)12-18-20(35)21(36)24(38-18)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/h7-10,15-17,20,22-23,26,37-38H,6,11-14H2,1-5H3,(H2,29,31,32)(H2,30,34,39);2-6,8-11,15-16,20,22-23,26,36-37H,7,12-14H2,1H3,(H2,28,30,31)(H2,29,33,38);8-11,15-16,19,21-22,25,36-37H,5-7,12-14H2,1-4H3,(H2,28,30,31)(H2,29,33,38);6-9,13-14,18,20-21,24,36-37H,5,10-12H2,1-4H3,(H2,27,29,30)(H2,28,32,38);6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,29,30)(H2,28,32,37);5-7,10,13-14,18,20-21,24,33-34H,3-4,8-9,11-12H2,1-2H3,(H2,26,27,28)/t2*20-,22-,23-,26-;19-,21-,22-,25-;18-,20-,21-,24-;15?,18-,20-,21-,24-;18-,20-,21-,24-/m111111/s1.
What are the key properties of 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea;methyl 3-[6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxohexyl]benzoate?
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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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 3223.80 g/mol, XLogP of 10.54, 57 rotatable bonds, 28 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea;1-[5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentyl]-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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)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 160659135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).