QII
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-[2-[(2~{R})-pyrrolidin-2-yl]ethyl]amino]-2-azanyl-butanoic acid |
| Formula: | C20 H32 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 464.519 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-[2-[(2~{R})-pyrrolidin-2-yl]ethyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H32N8O5/c21-12(20(31)32)4-7-27(6-3-11-2-1-5-23-11)8-13-15(29)16(30)19(33-13)28-10-26-14-17(22)24-9-25-18(14)28/h9-13,15-16,19,23,29-30H,1-8,21H2,(H,31,32)(H2,22,24,25)/t11-,12+,13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | HVEHZOYFHBQABO-DAEWCUBLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CC[C@H]1CCCN1)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(CC[CH]1CCCN1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@H]4CCCN4)CC[C@@H](C(=O)O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC4CCCN4)CCC(C(=O)O)N)O)O)N |
