AW1
Summary
| Name: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine |
| Formula: | C27 H40 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 540.658 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine |
| 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-tert-butylphenyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17(8-10-18)27(3,4)5)13-19-21(36)22(37)25(39-19)35-15-32-20-23(28)30-14-31-24(20)35/h7-10,14-16,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,38)/t19-,21-,22-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | MTLMDZJUGDUTCP-PTGPVQHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)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(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[N@](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
