A1IC6
Summary
| Name: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(2-phenylethylamino)propyl]amino]-2-azanyl-butanoic acid |
| Formula: | C25 H36 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 528.604 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(2-phenylethylamino)propyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H36N8O5/c26-17(25(36)37)8-12-32(11-4-9-28-10-7-16-5-2-1-3-6-16)13-18-20(34)21(35)24(38-18)33-15-31-19-22(27)29-14-30-23(19)33/h1-3,5-6,14-15,17-18,20-21,24,28,34-35H,4,7-13,26H2,(H,36,37)(H2,27,29,30)/t17-,18+,20+,21+,24+/m0/s1 |
| InChIKey | InChI | 1.06 | RUEKXDREIULVAB-XCPBYIKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CCCNCCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CCCNCCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCNCCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCNCCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
