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7-Methotrexate

CAT: 0931-T29486-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T29486-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52980-66-2
Target
Others
Related Pathways
Others
Bioactivity
7-Methotrexate is used as a chemotherapy agent and immune system suppressant. It is used to treat cancer, autoimmune diseases, ectopic pregnancy, and medical abortions.
Smiles
NC=1C2=C(N=C(CN(C)C3=CC=C(C(N[C@@H](CCC(O)=O)C(O)=O)=O)C=C3)C=N2)N=C(N)N1
Molecular Formula
C20H22N8O5
Molecular Weight
454.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

7-Methotrexate
CAS Number52980-66-2
PubChem CID3040815
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H22N8O5
Molecular Weight454.4
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
CN(CC1=CN=C2C(=NC(=NC2=N1)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-15-16(21)26-20(22)27-17(15)24-11)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)(H4,21,22,24,26,27)/t13-/m0/s1
InChIKey
UUVPYTIBUIBXTJ-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of 7-Methotrexate
CAS: 52980-66-2
CID: 3040815
Formula: C20H22N8O5
MW: 454.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.4
XLogP3-1.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass454.17131583
Monoisotopic Mass454.17131583
Topological Polar Surface Area211 Ų
Heavy Atom Count33
Formal Charge0
Complexity704
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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