Metabolite 9-carboxymethoxymethylguanine
- Name
- 9-carboxymethoxymethylguanine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- N28227W35C
- CAS number
- Not Available
- Weight
- Average: 239.1882
Monoisotopic: 239.065453801 - Chemical Formula
- C8H9N5O4
- InChI Key
- MICNQLKUSOVNNG-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)
- IUPAC Name
- 2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]acetic acid
- SMILES
- OC(=O)COCN1C=NC2=C1NC(=N)N=C2O
- Reactions
- Acyclovir 9-carboxymethoxymethylguanine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.3558531 predictedDarkChem Lite v0.1.0 [M-H]- 151.7317531 predictedDarkChem Lite v0.1.0 [M-H]- 141.45445 predictedDeepCCS 1.0 (2019) [M+H]+ 151.0607531 predictedDarkChem Lite v0.1.0 [M+H]+ 152.1543531 predictedDarkChem Lite v0.1.0 [M+H]+ 143.81245 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.8353531 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.4822531 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.42569 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060805
- ChemSpider
- 117782
- ChEBI
- 180454
- ChEMBL
- CHEMBL1256485
- Wikipedia
- 9-Carboxymethoxymethylguanine
- Predicted Properties
Property Value Source Water Solubility 3.97 mg/mL ALOGPS logP -1.2 ALOGPS logP -3.7 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) -6.5 Chemaxon pKa (Strongest Basic) 20.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 132.82 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 65.44 m3·mol-1 Chemaxon Polarizability 21.51 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