1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide
C133H192N38O20 — CID 157466811
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide
SMILESCCN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCN(C)C(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CC(C)(C)CNC(=O)Nc1ccc(C(C)(C)C)cc1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CC1(CNC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H38N8O4.C27H40N8O4.C27H39N7O4.C26H38N8O4.C26H37N7O4/c1-26(2,3)16-5-7-17(8-6-16)33-25(38)29-12-27(9-10-27)13-34(4)11-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-26(2,3)16-7-9-17(10-8-16)33-25(38)29-12-27(4,5)13-34(6)11-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-27(2,3)18-9-7-17(8-10-18)13-20(35)33(5)12-6-11-32(4)14-19-22(36)23(37)26(38-19)34-16-31-21-24(28)29-15-30-25(21)34;1-5-33(12-6-11-28-25(37)32-17-9-7-16(8-10-17)26(2,3)4)13-18-20(35)21(36)24(38-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-8-10-17(11-9-16)31-19(34)7-5-6-12-32(4)13-18-21(35)22(36)25(37-18)33-15-30-20-23(27)28-14-29-24(20)33/h5-8,14-15,18,20-21,24,36-37H,9-13H2,1-4H3,(H2,28,30,31)(H2,29,33,38);7-10,14-15,18,20-21,24,36-37H,11-13H2,1-6H3,(H2,28,30,31)(H2,29,33,38);7-10,15-16,19,22-23,26,36-37H,6,11-14H2,1-5H3,(H2,28,29,30);7-10,14-15,18,20-21,24,35-36H,5-6,11-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37);8-11,14-15,18,21-22,25,35-36H,5-7,12-13H2,1-4H3,(H,31,34)(H2,27,28,29)/t2*18-,20-,21-,24-;19-,22-,23-,26-;18-,20-,21-,24-;18-,21-,22-,25-/m11111/s1
InChIKeyBUOPQJXHRCUATP-ARHAESNXSA-N
MW2643.24 g/mol
LogP9.24
Rot. Bonds43
About 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide (PubChem CID 157466811) has the molecular formula C133H192N38O20 and a molecular weight of 2643.24 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide.
Molecular Properties
| Compound Name | 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide |
|---|---|
| PubChem CID | 157466811 |
| Molecular Formula | C133H192N38O20 |
| Molecular Weight | 2643.24 g/mol |
| Exact Mass | 2641.52 |
| IUPAC Name | 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide |
| SMILES | CCN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCN(C)C(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CC(C)(C)CNC(=O)Nc1ccc(C(C)(C)C)cc1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CC1(CNC(=O)Nc2ccc(C(C)(C)C)cc2)CC1 |
| InChI | InChI=1S/C27H38N8O4.C27H40N8O4.C27H39N7O4.C26H38N8O4.C26H37N7O4/c1-26(2,3)16-5-7-17(8-6-16)33-25(38)29-12-27(9-10-27)13-34(4)11-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-26(2,3)16-7-9-17(10-8-16)33-25(38)29-12-27(4,5)13-34(6)11-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-27(2,3)18-9-7-17(8-10-18)13-20(35)33(5)12-6-11-32(4)14-19-22(36)23(37)26(38-19)34-16-31-21-24(28)29-15-30-25(21)34;1-5-33(12-6-11-28-25(37)32-17-9-7-16(8-10-17)26(2,3)4)13-18-20(35)21(36)24(38-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-8-10-17(11-9-16)31-19(34)7-5-6-12-32(4)13-18-21(35)22(36)25(37-18)33-15-30-20-23(27)28-14-29-24(20)33/h5-8,14-15,18,20-21,24,36-37H,9-13H2,1-4H3,(H2,28,30,31)(H2,29,33,38);7-10,14-15,18,20-21,24,36-37H,11-13H2,1-6H3,(H2,28,30,31)(H2,29,33,38);7-10,15-16,19,22-23,26,36-37H,6,11-14H2,1-5H3,(H2,28,29,30);7-10,14-15,18,20-21,24,35-36H,5-6,11-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37);8-11,14-15,18,21-22,25,35-36H,5-7,12-13H2,1-4H3,(H,31,34)(H2,27,28,29)/t2*18-,20-,21-,24-;19-,22-,23-,26-;18-,20-,21-,24-;18-,21-,22-,25-/m11111/s1 |
| InChIKey | BUOPQJXHRCUATP-ARHAESNXSA-N |
| XLogP | 9.24 |
| TPSA | 785.55 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 191 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2643.24 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 50 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide (CID 157466811) is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide is CCN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCN(C)C(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CC(C)(C)CNC(=O)Nc1ccc(C(C)(C)C)cc1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CC1(CNC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide?
The InChIKey is BUOPQJXHRCUATP-ARHAESNXSA-N. The full InChI is InChI=1S/C27H38N8O4.C27H40N8O4.C27H39N7O4.C26H38N8O4.C26H37N7O4/c1-26(2,3)16-5-7-17(8-6-16)33-25(38)29-12-27(9-10-27)13-34(4)11-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-26(2,3)16-7-9-17(10-8-16)33-25(38)29-12-27(4,5)13-34(6)11-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-27(2,3)18-9-7-17(8-10-18)13-20(35)33(5)12-6-11-32(4)14-19-22(36)23(37)26(38-19)34-16-31-21-24(28)29-15-30-25(21)34;1-5-33(12-6-11-28-25(37)32-17-9-7-16(8-10-17)26(2,3)4)13-18-20(35)21(36)24(38-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-8-10-17(11-9-16)31-19(34)7-5-6-12-32(4)13-18-21(35)22(36)25(37-18)33-15-30-20-23(27)28-14-29-24(20)33/h5-8,14-15,18,20-21,24,36-37H,9-13H2,1-4H3,(H2,28,30,31)(H2,29,33,38);7-10,14-15,18,20-21,24,36-37H,11-13H2,1-6H3,(H2,28,30,31)(H2,29,33,38);7-10,15-16,19,22-23,26,36-37H,6,11-14H2,1-5H3,(H2,28,29,30);7-10,14-15,18,20-21,24,35-36H,5-6,11-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37);8-11,14-15,18,21-22,25,35-36H,5-7,12-13H2,1-4H3,(H,31,34)(H2,27,28,29)/t2*18-,20-,21-,24-;19-,22-,23-,26-;18-,20-,21-,24-;18-,21-,22-,25-/m11111/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide?
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide has a molecular weight of 2643.24 g/mol, XLogP of 9.24, 43 rotatable bonds, 22 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea;1-[[1-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;N-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)-N-methylacetamide is sourced from PubChem (CID 157466811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157466811 — identifiers, structure, computed properties (public domain)
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