CRM
Summary
| Name: | 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID |
| Synonyms: | CARBOXYETHYLLUMAZINE |
| Formula: | C14 H18 N4 O9 |
| Formal charge: | 0 |
| Formula weight: | 386.314 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[6-(2-carboxyethyl)-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl]-1-deoxy-D-ribitol |
| OpenEye OEToolkits | 1.5.0 | 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(=O)NC=2N(C(=O)C(=NC1=2)CCC(=O)O)CC(O)C(O)C(O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O |
| SMILES | CACTVS | 3.341 | OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1 |
| InChIKey | InChI | 1.03 | PTYCEIBBGGLADD-PJKMHFRUSA-N |
