DX7
Summary
| Name: | 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| Formula: | C13 H9 N5 O |
| Formal charge: | 0 |
| Formula weight: | 251.243 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| OpenEye OEToolkits | 1.5.0 | 2-amino-4-oxo-6-phenyl-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N |
| InChI | InChI | 1.03 | InChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19) |
| InChIKey | InChI | 1.03 | VQYNAWQVXOOXHS-UHFFFAOYSA-N |
