XMP
Summary
| Name: | XANTHOSINE-5'-MONOPHOSPHATE |
| Synonyms: | 5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE |
| Formula: | C10 H14 N4 O9 P |
| Formal charge: | 1 |
| Formula weight: | 365.213 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-xanthylic acid |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1[nH+]c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O |
| InChI | InChI | 1.03 | InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | DCTLYFZHFGENCW-UUOKFMHZSA-O |
