A1B7X
Summary
| Name: | 5'-{[2-(benzylcarbamamido)ethyl](3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)amino}-5'-deoxyadenosine |
| Formula: | C36 H42 Cl N9 O4 |
| Formal charge: | 0 |
| Formula weight: | 700.23 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5'-{[2-(benzylcarbamamido)ethyl](3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 3.1.0.0 | 1-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[3-(4-chlorophenyl)phenyl]methylamino]propyl]amino]ethyl]-3-(phenylmethyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(cc1)c1cccc(c1)CNCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C36H42ClN9O4/c37-28-12-10-26(11-13-28)27-9-4-8-25(18-27)19-39-14-5-16-45(17-15-40-36(49)41-20-24-6-2-1-3-7-24)21-29-31(47)32(48)35(50-29)46-23-44-30-33(38)42-22-43-34(30)46/h1-4,6-13,18,22-23,29,31-32,35,39,47-48H,5,14-17,19-21H2,(H2,38,42,43)(H2,40,41,49)/t29-,31-,32-,35-/m1/s1 |
| InChIKey | InChI | 1.06 | VKNSJRLPLDQVRH-QSYCCZFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNCc4cccc(c4)c5ccc(Cl)cc5)CCNC(=O)NCc6ccccc6)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCNCc4cccc(c4)c5ccc(Cl)cc5)CCNC(=O)NCc6ccccc6)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CNC(=O)NCCN(CCCNCc2cccc(c2)c3ccc(cc3)Cl)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CNC(=O)NCCN(CCCNCc2cccc(c2)c3ccc(cc3)Cl)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
