PHR
Summary
| Name: | 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL ) HEXANE 1-PHOSPHATE |
| Formula: | C16 H27 N4 O11 P |
| Formal charge: | 0 |
| Formula weight: | 482.38 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-deoxy-1-{2,6,8-trioxo-7-[6-(phosphonooxy)hexyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol |
| OpenEye OEToolkits | 1.5.0 | 6-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]hexyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCCCOP(=O)(O)O)CC(O)C(O)C(O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O |
| SMILES | CACTVS | 3.341 | OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CCCOP(=O)(O)O)CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CCCOP(=O)(O)O)CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H27N4O11P/c21-8-10(23)12(24)9(22)7-20-13-11(14(25)18-15(26)17-13)19(16(20)27)5-3-1-2-4-6-31-32(28,29)30/h9-10,12,21-24H,1-8H2,(H2,28,29,30)(H2,17,18,25,26)/t9-,10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | SLRQIPDGMUYATQ-FOGDFJRCSA-N |
