A1C96
Summary
| Name: | 1-(5-O-{3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]propyl}-alpha-L-lyxofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| Formula: | C18 H29 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 431.438 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-(5-O-{3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]propyl}-alpha-L-lyxofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(2~{R},3~{R},4~{S},5~{S})-5-[3-[(3~{R},4~{R},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-1-yl]propoxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1CN(CC(O)C1O)CCCOCC1OC(N2C=CC(=O)NC2=O)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C18H29N3O9/c22-8-10-6-20(7-11(23)14(10)25)3-1-5-29-9-12-15(26)16(27)17(30-12)21-4-2-13(24)19-18(21)28/h2,4,10-12,14-17,22-23,25-27H,1,3,5-9H2,(H,19,24,28)/t10-,11-,12+,14-,15-,16-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | MGEPCFPYOIJOCC-VBVLKBEGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1CN(CCCOC[C@@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1CN(CCCOC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1[C@@H]([C@H]([C@@H](CN1CCCOC[C@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C(C(C(CN1CCCOCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)CO |
