QGJ
Summary
| Name: | 1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide |
| Formula: | C19 H24 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 469.382 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},5~{R})-5-[2,4-bis(oxidanylidene)-5-(3-phenylpropylcarbamoyl)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(CC(C(COP(=O)(O)O)O1)O)N2C(=O)NC(C(=C2)C(NCCCc3ccccc3)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H24N3O9P/c23-14-9-16(31-15(14)11-30-32(27,28)29)22-10-13(18(25)21-19(22)26)17(24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10,14-16,23H,4,7-9,11H2,(H,20,24)(H,21,25,26)(H2,27,28,29)/t14-,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | HDAALGCFEARBOF-BZUAXINKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3ccccc3)C(=O)NC2=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3ccccc3)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCNC(=O)C2=CN(C(=O)NC2=O)[C@H]3C[C@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)O)O |
