76K
Summary
| Name: | [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(3-oxidanylpropyl)azanium |
| Formula: | C18 H31 N7 O6 |
| Formal charge: | 2 |
| Formula weight: | 441.482 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(3-oxidanylpropyl)azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H29N7O6/c19-10(18(29)30)3-2-9(21-4-1-5-26)6-11-13(27)14(28)17(31-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-28H,1-6,19H2,(H,29,30)(H2,20,22,23)/p+2/t9-,10+,11+,13+,14+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | UXRCPBKKSMEZKD-BRZDOZMNSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[C@H](CC[C@@H]([NH3+])C(O)=O)[NH2+]CCCO)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](C[CH](CC[CH]([NH3+])C(O)=O)[NH2+]CCCO)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@H](C(=O)O)[NH3+])[NH2+]CCCO)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)[NH3+])[NH2+]CCCO)O)O)N |
