BA2
Summary
| Name: | 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)BUTYL]AMINO}ADENOSINE |
| Formula: | C26 H42 N10 O5 S |
| Formal charge: | 0 |
| Formula weight: | 606.741 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine |
| OpenEye OEToolkits | 1.5.0 | 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-6-yl]-N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(ethylaminomethyl)-3,4-dihydroxy-oxolan-2-yl]purin-8-yl]amino]butyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCNc3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc5c(N)ncnc25 |
| SMILES | CACTVS | 3.341 | CCNC[CH]1O[CH]([CH](O)[CH]1O)n2c(NCCCCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)nc5c(N)ncnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCNCC1C(C(C(O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H42N10O5S/c1-2-28-11-15-20(38)21(39)24(41-15)36-23-19(22(27)31-13-32-23)34-25(36)30-10-6-5-9-29-17(37)8-4-3-7-16-18-14(12-42-16)33-26(40)35-18/h13-16,18,20-21,24,28,38-39H,2-12H2,1H3,(H,29,37)(H,30,34)(H2,27,31,32)(H2,33,35,40)/t14-,15+,16-,18-,20+,21+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | GZOCMSGHLSHCGU-DGWADGOTSA-N |
