44Q
Summary
| Name: | 3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine |
| Formula: | C20 H29 N9 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 555.631 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine |
| OpenEye OEToolkits | 1.9.2 | 5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methylsulfamoyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(O)C5 |
| InChI | InChI | 1.03 | InChI=1S/C20H29N9O6S2/c21-17-16-18(23-8-22-17)29(9-24-16)19-12(30)5-10(35-19)6-25-37(33,34)28-14(31)4-2-1-3-13-15-11(7-36-13)26-20(32)27-15/h8-13,15,19,25,30H,1-7H2,(H,28,31)(H2,21,22,23)(H2,26,27,32)/t10-,11-,12+,13-,15-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | CZQLNGUCLOAYQM-TVYLXWJSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3C(CC(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N |
