7-hydroxymethotrexate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 20
Total Number of Articles : 22
PubChem 5484402
Molecular Formula

C20H22N8O6

SMILES

CN(CC1=NC2=C(N=C(N=C2NC1=O)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1

synonyms
  • 7-Hydroxymethotrexate
  • 7-Hydroxy Methotrexate
  • 5939-37-7
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Properties
Property Value
MW 470.4 g/mol
HBD 6
HBA 12
Rotatable Bond Count 9
Exact Mass 470.16623045 g/mol
Monoisotopic Mass 470.16623045 g/mol
Heavy Atom Count 34
Isotope Atom Count 0
Atom Stereo Count 1
Covalent Unit Count 1
Complexity 830
xlogp -0.8
Topological Polar Surface Area 226