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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00b9-1233900000-8bc5376eafbe1eb8f28f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009100000-3d7583366ba06f149afe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0202900000-876f0bdb2c3ec37abe3d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0109000000-3b225632e007eec1a80c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0902200000-bb9bcdadc9b3b4b80234
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007o-0924000000-aa0db07ede32121064ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2911300000-d62040837fa160808ec9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-226.9524714
predicted
DarkChem Lite v0.1.0
[M-H]-208.28993
predicted
DeepCCS 1.0 (2019)
[M+H]+225.2530714
predicted
DarkChem Lite v0.1.0
[M+H]+210.68549
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.6990714
predicted
DarkChem Lite v0.1.0
[M+Na]+217.4265
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061104
ChemSpider
4588516
ChEMBL
CHEMBL3544661
ZINC
ZINC000008655696
Predicted Properties
PropertyValueSource
Water Solubility0.103 mg/mLALOGPS
logP-0.23ALOGPS
logP-2.7Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.93Chemaxon
pKa (Strongest Basic)11.33Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area222.66 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity138.08 m3·mol-1Chemaxon
Polarizability46.48 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon