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Methotrexate

CAT: 0127-BIM0130-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
59-05-2
MDL Number
MFCD00064370
Smiles
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Additionnal Information
Store at -20°C
Storage Conditions
Store at -20°C
Notes
An antineoplastic agent which acts as an antimetaboliteof folic acid

Chemical Information

Methotrexate

Methotrexate can cause developmental toxicity according to an independent committee of scientific and health experts.

CAS Number59-05-2
PubChem CID126941
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-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(=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
InChIKey
FBOZXECLQNJBKD-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Methotrexate
CAS: 59-05-2
CID: 126941
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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