PY8
Summary
| Name: | 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE |
| Synonyms: | 1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE |
| Formula: | C13 H14 Br N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 384.252 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCCN3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2 |
| SMILES | CACTVS | 3.341 | Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br |
| InChI | InChI | 1.03 | InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19) |
| InChIKey | InChI | 1.03 | AWSQADBSXFTFKL-UHFFFAOYSA-N |
