GV3
Summary
| Name: | 5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine |
| Formula: | C20 H26 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 458.537 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]propyl]-3-phenyl-guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=C(Nc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C20H26N8O3S/c21-17-14-18(25-10-24-17)28(11-26-14)19-16(30)15(29)13(31-19)9-32-8-4-7-23-20(22)27-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,29-30H,4,7-9H2,(H2,21,24,25)(H3,22,23,27)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | PAOYFGCZLHEXFB-NVQRDWNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4ccccc4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)Nc4ccccc4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\NCCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)/Nc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)NC(=N)NCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
