O8M
Summary
| Name: | 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide |
| Synonyms: | 5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine |
| Formula: | C14 H21 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 351.361 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2R,3S,4R,5R)-5-(6-amino-8-methyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-amino]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)CN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23)CC(N)=O |
| SMILES | CACTVS | 3.341 | CN(C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23)CC(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CC(=O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CC(=O)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H21N7O4/c1-6-19-9-12(16)17-5-18-13(9)21(6)14-11(24)10(23)7(25-14)3-20(2)4-8(15)22/h5,7,10-11,14,23-24H,3-4H2,1-2H3,(H2,15,22)(H2,16,17,18)/t7-,10-,11-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | IRWBMXVMEDHEJW-FRJWGUMJSA-N |
