DL-Methotrexate
C₂₀H₂₂N₈O₅·454.400 g/mol·CID 4112
IUPAC: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Also known as: 99ITO15X8S, NSC-117356, NSC-757113, DL-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, Methotrexate, (A+-)- (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
454.400g/mol
Exact Mass
454.171316Da
Monoisotopic Mass
454.171316Da
XLogP
-1.8
Polar Surface Area
211.0Ų
Complexity
704
Formal Charge
0
H-Bond Donors
5
H-Bond Acceptors
12
Rotatable Bonds
9
Heavy Atoms
33
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 454.4 g/mol
MW ≤ 500
✓ -1.8
LogP ≤ 5
✓ 5
H-bond donors ≤ 5
✗ 12
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
GHS Hazard Classification
Danger
Hazards
H301Toxic if swallowedH315Causes skin irritationH319Causes serious eye irritationH360May damage fertility or the unborn child
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
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)