S4O
Summary
| Name: | 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one |
| Formula: | C13 H13 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 291.259 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one |
| OpenEye OEToolkits | 2.0.7 | 6-[(1-methyl-3-oxidanyl-5,7-dihydro-4~{H}-pyrazolo[3,4-c]pyridin-6-yl)carbonyl]-4-oxidanyl-pyran-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O)c2CC1 |
| InChI | InChI | 1.06 | InChI=1S/C13H13N3O5/c1-15-9-6-16(3-2-8(9)12(19)14-15)13(20)10-4-7(17)5-11(18)21-10/h4-5,17H,2-3,6H2,1H3,(H,14,19) |
| InChIKey | InChI | 1.06 | JMIDLJFHIRGERG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(O)c2CCN(Cc12)C(=O)C3=CC(=CC(=O)O3)O |
| SMILES | CACTVS | 3.385 | Cn1nc(O)c2CCN(Cc12)C(=O)C3=CC(=CC(=O)O3)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2c(c(n1)O)CCN(C2)C(=O)C3=CC(=CC(=O)O3)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2c(c(n1)O)CCN(C2)C(=O)C3=CC(=CC(=O)O3)O |
