FNX
Summary
| Name: | (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde |
| Formula: | C15 H16 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 312.327 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde |
| OpenEye OEToolkits | 2.0.4 | (6~{S})-2-azanyl-6-[(4-methylphenyl)iminomethyl]-4-oxidanylidene-4~{a},6,7,8-tetrahydropteridine-5-carbaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CN1C3C(NCC1[C@H]=Nc2ccc(cc2)C)=NC(=NC3=O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H16N6O2/c1-9-2-4-10(5-3-9)17-6-11-7-18-13-12(21(11)8-22)14(23)20-15(16)19-13/h2-6,8,11-12H,7H2,1H3,(H3,16,18,19,20,23)/b17-6+/t11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | UDYJDSNAUDQZNM-RMTXVELISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)N=C[C@@H]2CNC3=NC(=NC(=O)[C@H]3N2C=O)N |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)N=C[CH]2CNC3=NC(=NC(=O)[CH]3N2C=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1ccc(cc1)N=C[C@@H]2CNC3=NC(=NC(=O)C3N2C=O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1ccc(cc1)N=CC2CNC3=NC(=NC(=O)C3N2C=O)N |
