Dataset
![molecular Image]()
Acefylline
Chemical Info
| InChI | InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15) |
|---|---|
| SMILES | OC(=O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 |
| InChI Key | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
| Molecular Formula | C9H10N4O4 |
| Exact Mass | 238.070 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-nc/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001358 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T22:39:52.980201 |
| MetadataModified | 2025-02-09T20:27:13.319061 |
| MetadataPublished | 2016-01-19 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| MCULE-8468061461 | Mcule |
| CB4295321 | ChemicalBook |
| 15019589 | PubChem: Thomson Pharma |
| 69550 | PubChem |
| 70111919 | NMRShiftDB |
| SCHEMBL308514 | SureChEMBL |
| M494UE2YEP | FDA SRS |
| LSM-5551 | LINCS |
| 652-37-9 | ACToR |
| PD000487 | ProbesDrugs |
| 532237 | eMolecules |
| ETAPHYLLINE | clinicaltrials |
| HY-B1505 | MedChemExpress |
| 94615 | ChEBI |
| DTXSID6057796 | EPA CompTox Dashboard |
| 50113248 | BindingDB |
| ZINC000000057633 | ZINC |
| J7.075K | Nikkaji |
| HMDB0247895 | Human Metabolome Database |
| CEJRAL | CCDC |
| 49 | DrugCentral |
| DB13573 | DrugBank |
| CB32104361 | ChemicalBook |
| CHEMBL70246 | ChEMBL |
| The data in this table is sourced from UniChem at EBI. | |