KB1
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl][(4-fluorophenyl)methyl]amino}-5'-deoxyadenosine |
| Formula: | C21 H26 F N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 475.473 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl][(4-fluorophenyl)methyl]amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(4-fluorophenyl)methyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ncnc2n(cnc12)C3OC(C(C3O)O)CN(Cc4ccc(cc4)F)CCC(N)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H26FN7O5/c22-12-3-1-11(2-4-12)7-28(6-5-13(23)21(32)33)8-14-16(30)17(31)20(34-14)29-10-27-15-18(24)25-9-26-19(15)29/h1-4,9-10,13-14,16-17,20,30-31H,5-8,23H2,(H,32,33)(H2,24,25,26)/t13-,14+,16+,17+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | UBYUMSGWGXUICY-SWQDORGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)F |
