44R
Summary
| Name: | N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| Formula: | C18 H27 N9 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 513.594 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| 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-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCCOCn3c4ncnc(N)c4nc3 |
| InChI | InChI | 1.03 | InChI=1S/C18H27N9O5S2/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14/h8-9,11-12,14,23H,1-7,10H2,(H,26,28)(H2,19,20,21)(H2,24,25,29)/t11-,12-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | HEOBKFIXAMLSMW-OBJOEFQTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)N |
