A1EL1
Summary
| Name: | (2~{S},5~{S})-6-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]-2,5-bis(azanyl)hexanoic acid |
| Formula: | C25 H35 N12 O11 P |
| Formal charge: | 0 |
| Formula weight: | 710.593 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},5~{S})-6-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]-2,5-bis(azanyl)hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H35N12O11P/c26-9(1-2-10(27)25(41)42)3-11-18(17(40)24(46-11)37-8-35-14-20(29)31-6-33-22(14)37)48-49(43,44)45-4-12-15(38)16(39)23(47-12)36-7-34-13-19(28)30-5-32-21(13)36/h5-12,15-18,23-24,38-40H,1-4,26-27H2,(H,41,42)(H,43,44)(H2,28,30,32)(H2,29,31,33)/t9-,10-,11+,12+,15+,16+,17+,18+,23+,24+/m0/s1 |
| InChIKey | InChI | 1.06 | XNBPELUUEBZQEC-PYTRVWNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56 |
| SMILES | CACTVS | 3.385 | N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5ncnc6N)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)n5cnc6c5ncnc6N)CC(CCC(C(=O)O)N)N)O)O)N |
