C8M
Summary
| Name: | 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e |
| Synonyms: | 5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine |
| Formula: | C15 H23 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 365.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | 3-[[(2R,3S,4R,5R)-5-(6-amino-8-methyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)CCN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CN(CCC(N)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCC(=O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCC(=O)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H23N7O4/c1-7-20-10-13(17)18-6-19-14(10)22(7)15-12(25)11(24)8(26-15)5-21(2)4-3-9(16)23/h6,8,11-12,15,24-25H,3-5H2,1-2H3,(H2,16,23)(H2,17,18,19)/t8-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | MAQWABZHWBDHHD-PMXXHBEXSA-N |
