Metabolite M7, 7-demethylated M1 Pentoxifylline
- Name
- M7, 7-demethylated M1 Pentoxifylline
- Description
- Not Available
- Structure
Structure for M7, 7-demethylated M1 Pentoxifylline
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 266.301
Monoisotopic: 266.137890456 - Chemical Formula
- C12H18N4O3
- InChI Key
- BMMSHXKNEHRMPT-MRVPVSSYSA-N
- InChI
- InChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7-8,17H,3-6H2,1-2H3,(H,13,14)/t8-/m1/s1
- IUPAC Name
- 1-[(5R)-5-hydroxyhexyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- SMILES
- C[C@@H](O)CCCCN1C(=O)N(C)C2=C(NC=N2)C1=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.19516 predictedDeepCCS 1.0 (2019) [M+H]+ 161.55318 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.64632 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -0.021 Chemaxon pKa (Strongest Acidic) 7.81 Chemaxon pKa (Strongest Basic) -0.72 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.53 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 69.76 m3·mol-1 Chemaxon Polarizability 27.93 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon