03O
Summary
| Name: | 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid |
| Synonyms: | 5-methyl tetrahydropteroic acid |
| Formula: | C15 H18 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 330.342 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid |
| OpenEye OEToolkits | 1.7.2 | 4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C |
| InChI | InChI | 1.03 | InChI=1S/C15H18N6O3/c1-21-10(6-17-9-4-2-8(3-5-9)14(23)24)7-18-12-11(21)13(22)20-15(16)19-12/h2-5,10,17H,6-7H2,1H3,(H,23,24)(H4,16,18,19,20,22)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | OCWWMSJBVHBZEF-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1[C@@H](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N |
| SMILES | CACTVS | 3.370 | CN1[CH](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O |
