JU2
Summary
| Name: | 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| Formula: | C7 H4 Br N5 O |
| Formal charge: | 0 |
| Formula weight: | 254.044 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| OpenEye OEToolkits | 1.5.0 | 2-amino-6-bromo-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#Cc1c(Br)nc2N=C(NC(=O)c12)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N |
| InChI | InChI | 1.03 | InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14) |
| InChIKey | InChI | 1.03 | ZIMIZZXLWCGECW-UHFFFAOYSA-N |
