A1BGF
Summary
| Name: | 5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine |
| Formula: | C22 H30 N10 O4 S |
| Formal charge: | 0 |
| Formula weight: | 530.603 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine |
| OpenEye OEToolkits | 3.1.0.0 | (3~{a}~{S},4~{S},6~{a}~{R})-4-[5-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1 |
| InChIKey | InChI | 1.06 | PNZFOGQAKKAJAB-ZOFBHSOPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)nn4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CCCCC[CH]5SC[CH]6NC(=O)N[CH]56)nn4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(nnn1C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CCCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(nnn1CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCCC5C6C(CS5)NC(=O)N6 |
