Metabolite 6-(hydroxymethyl)uracil
- Name
- 6-(hydroxymethyl)uracil
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- PNS2EUP1Y2
- CAS number
- Not Available
- Weight
- Average: 142.114
Monoisotopic: 142.037842061 - Chemical Formula
- C5H6N2O3
- InChI Key
- JVZRLPFSWSIONO-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H6N2O3/c8-2-3-1-4(9)7-5(10)6-3/h1,8H,2H2,(H2,6,7,9,10)
- IUPAC Name
- 6-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- OCC1=CC(=O)NC(=O)N1
- Reactions
- Tipiracil 6-(hydroxymethyl)uracil
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.8793038 predictedDarkChem Lite v0.1.0 [M-H]- 124.65164 predictedDeepCCS 1.0 (2019) [M+H]+ 130.1580038 predictedDarkChem Lite v0.1.0 [M+H]+ 127.77033 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.6807038 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.5111 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 87726
- ZINC
- ZINC000001686180
- Predicted Properties
Property Value Source Water Solubility 13.3 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.7 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 8.75 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.43 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 33.33 m3·mol-1 Chemaxon Polarizability 12.39 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon