V47
Summary
| Name: | 9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine |
| Synonyms: | Aminofutalosine |
| Formula: | C19 H19 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 413.384 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine |
| OpenEye OEToolkits | 2.0.7 | 3-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propanoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC2C(CCC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4ncnc3N |
| InChI | InChI | 1.03 | InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | JSTYUEOJPRFLHR-SCFUHWHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCC(=O)c4cccc(c4)C(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CCC(=O)c4cccc(c4)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)O)C(=O)CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
