RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0156413 | |
---|---|---|
RefMet name | Dyphylline | |
Systematic name | 7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | |
Synonyms | PubChem Synonyms | |
Exact mass | 254.101506 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C10H14N4O4 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 60821 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m1/s1 | |
InChIKey | KSCFJBIXMNOVSH-ZCFIWIBFSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | Cn1c2c(c(=O)n(C)c1=O)n(C[C@H](CO)O)cn2
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Nucleic acids | |
Main Class | Purines | |
Sub Class | Xanthines | |
Distribution of Dyphylline in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting Dyphylline | |
External Links | ||
Pubchem CID | 688353 | |
ChEBI ID | 59846 | |
KEGG ID | C07819 | |
HMDB ID | HMDB0014789 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |