44K
Summary
| Name: | N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| Formula: | C21 H31 N9 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 537.659 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}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-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methylsulfamoyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CCC(n3c4ncnc(N)c4nc3)C5 |
| InChI | InChI | 1.03 | InChI=1S/C21H31N9O4S2/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17/h10-15,17,26H,1-9H2,(H,29,31)(H2,22,23,24)(H2,27,28,32)/t12-,13+,14+,15+,17+/m1/s1 |
| InChIKey | InChI | 1.03 | WZGWWAMUOOWNHU-MDLJMBGESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3CC[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](C3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3CCC(C3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N |
