QQP
Summary
| Name: | N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide |
| Formula: | C19 H15 F3 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 460.369 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-(6-aminopurin-9-yl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[2-(trifluoromethyl)phenyl]-1~{H}-pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n3cn(CCNC(C2=C(C(NC(c1ccccc1C(F)(F)F)=N2)=O)O)=O)c4c3c(N)ncn4 |
| InChI | InChI | 1.03 | InChI=1S/C19H15F3N8O3/c20-19(21,22)10-4-2-1-3-9(10)15-28-11(13(31)18(33)29-15)17(32)24-5-6-30-8-27-12-14(23)25-7-26-16(12)30/h1-4,7-8,31H,5-6H2,(H,24,32)(H2,23,25,26)(H,28,29,33) |
| InChIKey | InChI | 1.03 | ZTWYJHUWLVITMU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F |
