B57
Summary
| Name: | 2,6-diamino-5-nitropyrimidin-4(3H)-one |
| Formula: | C4 H5 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 171.114 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2,6-diamino-5-nitropyrimidin-4(3H)-one |
| OpenEye OEToolkits | 1.5.0 | 2,6-diamino-5-nitro-3H-pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C([N+]([O-])=O)=C(N=C(N)N1)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=C(C(=O)N1)[N+]([O-])=O)N |
| SMILES | CACTVS | 3.341 | NC1=NC(=C(C(=O)N1)[N+]([O-])=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1(=C(N=C(NC1=O)N)N)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1(=C(N=C(NC1=O)N)N)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10) |
| InChIKey | InChI | 1.03 | XNFGVBWYGFPSDN-UHFFFAOYSA-N |
