Metabolite lisofylline 4,5-diol
- Name
- lisofylline 4,5-diol
- Description
- Not Available
- Structure
Structure for lisofylline 4,5-diol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 296.327
Monoisotopic: 296.14845514 - Chemical Formula
- C13H20N4O4
- InChI Key
- ZJBOLBRXIQZJSF-VEDVMXKPSA-N
- InChI
- InChI=1S/C13H20N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-9,18-19H,4-6H2,1-3H3/t8-,9?/m1/s1
- IUPAC Name
- 1-[(5R)-4,5-dihydroxyhexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- SMILES
- [H]O[C@]([H])(C([H])([H])[H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)N(C2=C(N(C([H])=N2)C([H])([H])[H])C1=O)C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.46971 predictedDeepCCS 1.0 (2019) [M-H]- 164.66576 predictedDeepCCS 1.0 (2019) [M-H]- 170.46971 predictedDeepCCS 1.0 (2019) [M-H]- 164.66576 predictedDeepCCS 1.0 (2019) [M+H]+ 172.19344 predictedDeepCCS 1.0 (2019) [M+H]+ 167.02376 predictedDeepCCS 1.0 (2019) [M+H]+ 172.19344 predictedDeepCCS 1.0 (2019) [M+H]+ 167.02376 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.60356 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.45741 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.60356 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.45741 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -0.87 Chemaxon pKa (Strongest Acidic) 14.04 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.9 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 76.01 m3·mol-1 Chemaxon Polarizability 30.85 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon