WUL
Summary
| Name: | 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE |
| Synonyms: | (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL) |
| Formula: | C15 H14 Br N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 364.194 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-bromo-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 1.9.2 | 8-bromanyl-2-[[(3S)-3-oxidanylpyrrolidin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc4cc3c(oc1c3N=C(NC1=O)CN2CCC(O)C2)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C15H14BrN3O3/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | FRRLLRQAGKSVMU-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2 |
| SMILES | CACTVS | 3.385 | O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@@H](C4)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CCC(C4)O |
