PD8
Summary
| Name: | PHOSPHORYLATED DIHYDROPTEROATE |
| Formula: | C14 H13 N6 O6 P |
| Formal charge: | 0 |
| Formula weight: | 392.263 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OC(=O)c1ccc(cc1)NCc2nc3C(=O)NC(=Nc3nc2)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2ncc(CNc3ccc(cc3)C(=O)O[P](O)(O)=O)nc2C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=Nc2ncc(CNc3ccc(cc3)C(=O)O[P](O)(O)=O)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)OP(=O)(O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)OP(=O)(O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
| InChI | InChI | 1.03 | InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21) |
| InChIKey | InChI | 1.03 | DNKVHXNVVYQUDC-UHFFFAOYSA-N |
