3US
Summary
| Name: | N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine |
| Formula: | C33 H51 N9 O5 |
| Formal charge: | 0 |
| Formula weight: | 653.815 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine |
| OpenEye OEToolkits | 1.9.2 | N-[4-[[9-[(2R,3R,4S,5R)-5-[[3-[(4-tert-butylphenyl)carbamoylamino]propyl-propan-2-yl-amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]butyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCCNc4ncnc1c4ncn1C2OC(C(O)C2O)CN(C(C)C)CCCNC(=O)Nc3ccc(cc3)C(C)(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C33H51N9O5/c1-21(2)41(17-9-16-36-32(46)40-24-12-10-23(11-13-24)33(4,5)6)18-25-27(44)28(45)31(47-25)42-20-39-26-29(37-19-38-30(26)42)35-15-8-7-14-34-22(3)43/h10-13,19-21,25,27-28,31,44-45H,7-9,14-18H2,1-6H3,(H,34,43)(H,35,37,38)(H2,36,40,46)/t25-,27-,28-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | UMDWALJSYFZDHM-QWOIFIOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34 |
| SMILES | CACTVS | 3.385 | CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O |
