YB0
Summary
| Name: | 5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine |
| Formula: | C29 H42 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 582.761 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[[(2~{S},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]ethyl]-3-(cyclohexylmethyl)guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=C(NCC1CCCCC1)NCCSCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C29H42N8O3S/c30-29(33-16-21-10-5-2-6-11-21)32-14-15-41-17-22-24(38)25(39)28(40-22)37-19-36-23-26(34-18-35-27(23)37)31-13-7-12-20-8-3-1-4-9-20/h1,3-4,8-9,18-19,21-22,24-25,28,38-39H,2,5-7,10-17H2,(H3,30,32,33)(H,31,34,35)/t22-,24-,25-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | IJAWJZSCQJWFLW-ZYWWQZICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CSCCNC(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CSCCNC(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/NCCSC[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)CSCCNC(=N)NCC5CCCCC5)O)O |
