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Methotrexate (hydrate)

CAT: 0013-GTR19277469-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277469-01Size:50 mg
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Description
Methotrexate (hydrate) is a useful organic compound for research related to life sciences. The catalog number is T65289 and the CAS number is 133073-73-1.
CAS Number
133073-73-1
Smiles
O.O.CN (Cc1cnc2nc (N) nc (N) c2n1) c1ccc (cc1) C (=O) N[C@@H] (CCC (O) =O) C (O) =O
Molecular Formula
C20H24N8O6
Molecular Weight
472.462
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methotrexate monohydrate

Methotrexate hydrate is a member of folic acids.

CAS Number133073-73-1
PubChem CID165528
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate
Molecular FormulaC20H24N8O6
Molecular Weight472.5
Topological Polar Surface Area212
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count34
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.O
InChI
InChI=1S/C20H22N8O5.H2O/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);1H2/t13-;/m0./s1
InChIKey
FPJYMUQSRFJSEW-ZOWNYOTGSA-N
Chemical Structure
2D Structure
2D structure of Methotrexate monohydrate
CAS: 133073-73-1
CID: 165528
Formula: C20H24N8O6
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass472.18188052
Monoisotopic Mass472.18188052
Topological Polar Surface Area212 Ų
Heavy Atom Count34
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 Count2
Compound Is CanonicalizedYes

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