TP6
Summary
| Name: | 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1-PHOSPHATE |
| Formula: | C15 H25 N4 O11 P |
| Formal charge: | 0 |
| Formula weight: | 468.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-deoxy-1-{2,6,8-trioxo-7-[5-(phosphonooxy)pentyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol |
| OpenEye OEToolkits | 1.5.0 | 5-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]pentyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCCOP(=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(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O |
| SMILES | CACTVS | 3.341 | OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)CCOP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)CCOP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H25N4O11P/c20-7-9(22)11(23)8(21)6-19-12-10(13(24)17-14(25)16-12)18(15(19)26)4-2-1-3-5-30-31(27,28)29/h8-9,11,20-23H,1-7H2,(H2,27,28,29)(H2,16,17,24,25)/t8-,9-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | LVMWQWUPWMYMKX-KKZNHRDASA-N |
