KY8
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol |
| Formula: | C20 H30 N10 O3 |
| Formal charge: | 0 |
| Formula weight: | 458.517 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H30N10O3/c21-4-1-8-29(9-3-7-25-20-23-5-2-6-24-20)10-13-15(31)16(32)19(33-13)30-12-28-14-17(22)26-11-27-18(14)30/h2,5-6,11-13,15-16,19,31-32H,1,3-4,7-10,21H2,(H2,22,26,27)(H,23,24,25)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | WJNNCQSJBOESHI-NVQRDWNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCN(CCCNc1ncccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | NCCCN(CCCNc1ncccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
