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Methotrexate Impurity 8

CAT: 1596-AR-M04436-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M04436-01Size:10 Units
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CAS Number
79640-70-3
Molecular Formula
C24H30N8O5
Molecular Weight
510.56
API Name
Methotrexate

Chemical Information

Methotrexate alpha-tert-butyl ester
CAS Number79640-70-3
PubChem CID12188936
IUPAC Name(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
Molecular FormulaC24H30N8O5
Molecular Weight510.5
XLogP-0.5
Topological Polar Surface Area200
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity800
SMILES
CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C24H30N8O5/c1-24(2,3)37-22(36)16(9-10-17(33)34)29-21(35)13-5-7-15(8-6-13)32(4)12-14-11-27-20-18(28-14)19(25)30-23(26)31-20/h5-8,11,16H,9-10,12H2,1-4H3,(H,29,35)(H,33,34)(H4,25,26,27,30,31)/t16-/m0/s1
InChIKey
HTMMDBDGHQUHPW-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Methotrexate alpha-tert-butyl ester
CAS: 79640-70-3
CID: 12188936
Formula: C24H30N8O5
MW: 510.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.5
XLogP3-0.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass510.23391609
Monoisotopic Mass510.23391609
Topological Polar Surface Area200 Ų
Heavy Atom Count37
Formal Charge0
Complexity800
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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