Metabolite 1-NO-TMP
- Name
- 1-NO-TMP
- Description
- Not Available
- Structure
Structure for 1-NO-TMP
- Synonyms
- Not Available
- UNII
- NVW7CIX03F
- CAS number
- Not Available
- Weight
- Average: 306.322
Monoisotopic: 306.132805076 - Chemical Formula
- C14H18N4O4
- InChI Key
- WDZLEQOJJCXUSW-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-17-14(16)18(19)13(9)15/h5-7H,4,15H2,1-3H3,(H2,16,17)
- IUPAC Name
- 2,6-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-1-olate
- SMILES
- COC1=CC(CC2=CN=C(N)[N+]([O-])=C2N)=CC(OC)=C1OC
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.06773 predictedDeepCCS 1.0 (2019) [M+H]+ 168.42586 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.25323 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10445923
- Predicted Properties
Property Value Source Water Solubility 0.417 mg/mL ALOGPS logP 0.82 ALOGPS logP 0.067 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 18.15 Chemaxon pKa (Strongest Basic) 3.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 119.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 82.66 m3·mol-1 Chemaxon Polarizability 30.57 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