AW0
Summary
| Name: | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine |
| Formula: | C24 H34 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 498.578 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-propan-2-yl-amino]propyl]-3-(4-methylphenyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C)NCCCN(C(C)C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C24H34N8O4/c1-14(2)31(10-4-9-26-24(35)30-16-7-5-15(3)6-8-16)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32/h5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35)/t17-,19-,20-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | KQTSVJQPAVOUSL-ZDXOVATRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.370 | CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)NC(=O)NCCC[N@](C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)NC(=O)NCCCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(C)C |
