Metabolite 7-hydroxymethotrexate
- Name
- 7-hydroxymethotrexate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- X019Z9S1DL
- CAS number
- Not Available
- Weight
- Average: 470.4387
Monoisotopic: 470.166230476 - Chemical Formula
- C20H22N8O6
- InChI Key
- HODZDDDNGRLGSI-NSHDSACASA-N
- InChI
- InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1
- IUPAC Name
- (2S)-2-[(4-{[(4-amino-2-imino-7-oxo-1,2,3,7-tetrahydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
- SMILES
- CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
- Reactions
- Methotrexate 7-hydroxymethotrexate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 226.9524714 predictedDarkChem Lite v0.1.0 [M-H]- 208.28993 predictedDeepCCS 1.0 (2019) [M+H]+ 225.2530714 predictedDarkChem Lite v0.1.0 [M+H]+ 210.68549 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.6990714 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.4265 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061104
- ChemSpider
- 4588516
- ChEMBL
- CHEMBL3544661
- ZINC
- ZINC000008655696
- Predicted Properties
Property Value Source Water Solubility 0.103 mg/mL ALOGPS logP -0.23 ALOGPS logP -2.7 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 2.93 Chemaxon pKa (Strongest Basic) 11.33 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 222.66 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 138.08 m3·mol-1 Chemaxon Polarizability 46.48 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon