YB5
Summary
| Name: | 5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine |
| Formula: | C30 H44 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 596.787 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[[(2~{S},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]-3-(cyclohexylmethyl)guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=C(NCC1CCCCC1)NCCCSCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C30H44N8O3S/c31-30(34-17-22-11-5-2-6-12-22)33-15-8-16-42-18-23-25(39)26(40)29(41-23)38-20-37-24-27(35-19-36-28(24)38)32-14-7-13-21-9-3-1-4-10-21/h1,3-4,9-10,19-20,22-23,25-26,29,39-40H,2,5-8,11-18H2,(H3,31,33,34)(H,32,35,36)/t23-,25-,26-,29-/m1/s1 |
| InChIKey | InChI | 1.06 | IFVSTAFZZAWVFJ-CTDWIVFPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CSCCCNC(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CSCCCNC(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/NCCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3NCCCc4ccccc4)O)O)\NCC5CCCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CSCCCNC(=N)NCC5CCCCC5)O)O |
