594
Summary
| Name: | 9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine |
| Formula: | C20 H27 F N8 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 574.606 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine |
| OpenEye OEToolkits | 1.9.2 | [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(F)C5O |
| InChI | InChI | 1.03 | InChI=1S/C20H27FN8O7S2/c21-13-16(31)10(36-19(13)29-8-25-15-17(22)23-7-24-18(15)29)5-35-38(33,34)28-12(30)4-2-1-3-11-14-9(6-37-11)26-20(32)27-14/h7-11,13-14,16,19,31H,1-6H2,(H,28,30)(H2,22,23,24)(H2,26,27,32)/t9-,10+,11-,13-,14-,16+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | XTTQQKAKULCXCM-ROPJLRCXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3F |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)F)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)F)N |
