66M
Summary
| Name: | (2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name) |
| Formula: | C20 H27 N7 O9 |
| Formal charge: | 0 |
| Formula weight: | 509.47 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.4 | (2~{R})-2-[6-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylamino]hexanoylamino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(O)=O)C(C3O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H27N7O9/c21-16-12-17(24-7-23-16)27(8-25-12)19-14(32)13(31)15(36-19)18(33)22-5-3-1-2-4-10(28)26-9(20(34)35)6-11(29)30/h7-9,13-15,19,31-32H,1-6H2,(H,22,33)(H,26,28)(H,29,30)(H,34,35)(H2,21,23,24)/t9-,13+,14-,15+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | MMQKVHWBTLHGSP-ZXQBGJJXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCCCCCC(=O)N[C@H](CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCCCCCC(=O)N[CH](CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)O)O)O)N |
