32G
Summary
| Name: | (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
| Formula: | C21 H30 N10 O S |
| Formal charge: | 0 |
| Formula weight: | 470.594 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
| OpenEye OEToolkits | 1.7.6 | (3aS,4S,6aR)-4-[5-[1-[4-(6-aminopurin-9-yl)butyl]-1,2,3-triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCn4c5ncnc(N)c5nc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | GCOZLSRXMOWRSO-ULQDDVLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(nnn1CCCCn2cnc3c2ncnc3N)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(nnn1CCCCn2cnc3c2ncnc3N)CCCCCC4C5C(CS4)NC(=O)N5 |
