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Methotrexate Impurity C

CAT: 1596-AR-M01598-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M01598-01Size:10 Units
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CAS Number
2410-93-7
Synonyms
(S) -2- (4- (((2-amino-4-oxo-1,4-dihydropteridin-6-yl) methyl) (methyl) amino) benzamido) pentanedioicacid; N-[4-[[ (2-Amino-3,4-dihydro-4-oxo-6-pteridinyl) methyl]methylamino]benzoyl]-L-glutamic Acid; N-[p-[[ (2-Amino-3,4-dihydro-4-oxo-6-pteridinyl) methyl]methylamino]benzoyl]- L-glutamic Acid; N-[p-[[ (2-Amino-4-hydroxy-6-pteridinyl) methyl]methylamino] benzoyl]glutamic Acid; N-[4-[[ (2-Amino-1,4-dihydro-4-oxo-6-pteridinyl) methyl]methylamino]benzoyl]-L-glutamic Acid; 10-Methylfolic Acid; N10-Methyl Folic Acid; (2S) -2-[[4-[[ (2-amino-4-oxo-1,4-dihydropteridin-6-yl) methyl]methylamino]benzoyl]amino] pentanedioic acid; Methotrexate USP Related Compound C
Molecular Formula
C20H21N7O6
Molecular Weight
455.43
API Name
Methotrexate

Chemical Information

Methopterin

Methopterine is a member of folic acids.

CAS Number2410-93-7
PubChem CID135434845
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H21N7O6
Molecular Weight455.4
XLogP-0.9
Topological Polar Surface Area200
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity798
SMILES
CN(CC1=CN=C2C(=N1)C(=O)NC(=N2)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
InChIKey
HLIXOCXUWGDBNP-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Methopterin
CAS: 2410-93-7
CID: 135434845
Formula: C20H21N7O6
MW: 455.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.4
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass455.15533142
Monoisotopic Mass455.15533142
Topological Polar Surface Area200 Ų
Heavy Atom Count33
Formal Charge0
Complexity798
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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