XAH
Summary
| Name: | 5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosine |
| Formula: | C16 H27 N8 O8 P |
| Formal charge: | 0 |
| Formula weight: | 490.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2S)-2,6-diaminohexanoyl]amino] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(ONC(=O)C(N)CCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCCC[C@H](N)C(=O)NO[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | NCCCC[CH](N)C(=O)NO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)ONC(=O)[C@H](CCCCN)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)ONC(=O)C(CCCCN)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C16H27N8O8P/c17-4-2-1-3-8(18)15(27)23-32-33(28,29)30-5-9-11(25)12(26)16(31-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,16,25-26H,1-5,17-18H2,(H,23,27)(H,28,29)(H2,19,20,21)/t8-,9+,11+,12+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | UZJSLDPAROCUBS-LEJQEAHTSA-N |
