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7-Hydroxymethotrexate

CAT: 0804-HY-130569-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130569-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
7-Hydroxymethotrexate is a major metabolite of Methotrexate. Methotrexate, an antimetabolite and antifolate agent, inhibits the enzyme dihydrofolate reductase, thereby preventing the conversion of folic acid into tetrahydrofolate, and inhibiting DNA synthesis[1][2].
CAS Number
5939-37-7
UNSPSC
12352005
Hazard Statement
H302
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/7-hydroxymethotrexate.html
Purity
98.2
Solubility
10 mM in DMSO
Smiles
O=C(O)CC[C@@H](C(O)=O)NC(C1=CC=C(N(CC2=NC3=C(N)N=C(N)N=C3NC2=O)C)C=C1)=O
Molecular Formula
C20H22N8O6
Molecular Weight
470.44
Precautions
H302
References & Citations
[1]L Fahrig, et al. Pharmacokinetics of methotrexate (MTX) and 7-hydroxymethotrexate (7-OH-MTX) in rats and evidence for the metabolism of MTX to 7-OH-MTX. Cancer Chemother Pharmacol. 1989;23 (3) :156-60.|[2]Ping Guo, et al. Determination of methotrexate and its major metabolite 7-hydroxymethotrexate in mouse plasma and brain tissue by liquid chromatography-tandem mass spectrometry. J Pharm Biomed Anal. 2007 Apr 11;43 (5) :1789-95.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

7-Hydroxymethotrexate
CAS Number5939-37-7
PubChem CID5484402
IUPAC Name(2S)-2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H22N8O6
Molecular Weight470.4
XLogP-0.8
Topological Polar Surface Area226
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity830
SMILES
CN(CC1=NC2=C(N=C(N=C2NC1=O)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
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
InChIKey
HODZDDDNGRLGSI-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of 7-Hydroxymethotrexate
CAS: 5939-37-7
CID: 5484402
Formula: C20H22N8O6
MW: 470.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.4
XLogP3-0.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass470.16623045
Monoisotopic Mass470.16623045
Topological Polar Surface Area226 Ų
Heavy Atom Count34
Formal Charge0
Complexity830
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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