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Methotrexate-d3

CAT: 0931-TMIH-0335-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIH-0335-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
432545-63-6
Target
Antifolate, ADC Cytotoxin, Apoptosis, DNA/RNA Synthesis
Related Pathways
Antibody-drug Conjugate/ADC Related, Apoptosis, Cell Cycle/Checkpoint, DNA Damage/DNA Repair
Bioactivity
Methotrexate-d3 is a deuterated compound of Methotrexate. Methotrexate has a CAS number of 59-05-2. Methotrexate is a folate analog metabolic inhibitor with immunosuppressant and antineoplastic properties.
Smiles
[2H]C([2H])([2H])N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Molecular Formula
C20H19D3N8O5
Molecular Weight
457.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(4-(((4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl)((~2~H_3_)methyl)amino)benzoyl)glutamic acid
CAS Number432545-63-6
PubChem CID10895754
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H22N8O5
Molecular Weight457.5
XLogP-1.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity704
SMILES
[2H]C([2H])([2H])N(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1/i1D3
InChIKey
FBOZXECLQNJBKD-FUPFOCIHSA-N
Chemical Structure
2D Structure
2D structure of N-(4-(((4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl)((~2~H_3_)methyl)amino)benzoyl)glutamic acid
CAS: 432545-63-6
CID: 10895754
Formula: C20H22N8O5
MW: 457.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.5
XLogP3-1.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass457.19014607
Monoisotopic Mass457.19014607
Topological Polar Surface Area211 Ų
Heavy Atom Count33
Formal Charge0
Complexity704
Isotope Atom Count3
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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Alternative Products

CatalogName
CS-O-06766Methotrexate-d3
TRC-M260667-0.5MG(R)-Methotrexate-d3
HY-14519CS-01(R) -Methotrexate-d3
HY-108251SMethotrexate metabolite-d3
163935DL-Methotrexate-d3
HY-14519S1-01Methotrexate-d3 (diammonium)
sc-218707Methotrexate-methyl-d3
164885Methotrexate-d3 Heptaglutamate
454507-01Methotrexate-d3 Tetraglutamate Trifluoroacetate
454506Methotrexate-d3 Pentaglutamate Trifluoroacetate

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