APW
Summary
| Name: | {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(HYDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM |
| Synonyms: | MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE |
| Formula: | C10 H14 Mg N6 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 448.505 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {5'-O-[(R)-{[(S)-amino(hydroxy-kappaO)phosphoryl]oxy}(hydroxy-kappaO)phosphoryl]adenosinato(2-)}magnesium |
| OpenEye OEToolkits | 1.5.0 | (2R,3S,4R,5R)-2-[[(2R,4S)-4-amino-2,4-dioxo-1,3,5-trioxa-2$l^{5},4$l^{5}-diphospha-6$l^{2}-magnesacyclohex-2-yl]oxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P4(O[Mg]OP(=O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)O4)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@]4(=O)O[Mg]O[P@](N)(=O)O4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]4(=O)O[Mg]O[P](N)(=O)O4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]4(=O)O[Mg]O[P@](=O)(O4)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP4(=O)O[Mg]OP(=O)(O4)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H16N6O9P2.Mg/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20;/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1 |
| InChIKey | InChI | 1.03 | XFWUVFOBMRZZRT-MCDZGGTQSA-L |
