AMD
Summary
| Name: | ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE |
| Formula: | C14 H19 N6 O9 P |
| Formal charge: | 0 |
| Formula weight: | 446.309 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(S)-{[(2S)-2-amino-3-carboxypropanoyl]oxy}(hydroxy)phosphoryl]-2'-deoxyadenosine |
| OpenEye OEToolkits | 1.5.0 | (3S)-3-amino-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | N[CH](CC(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)[C@H](CC(=O)O)N)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OC(=O)C(CC(=O)O)N)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H19N6O9P/c15-6(1-10(22)23)14(24)29-30(25,26)27-3-8-7(21)2-9(28-8)20-5-19-11-12(16)17-4-18-13(11)20/h4-9,21H,1-3,15H2,(H,22,23)(H,25,26)(H2,16,17,18)/t6-,7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | HIZUKUAUIJEUGQ-RBXMUDONSA-N |
