7-Methotrexate
C₂₀H₂₂N₈O₅·454.400 g/mol·CID 3040815
IUPAC: (2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Also known as: 52980-66-2, RefChem:1074456, N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-L-glutamic acid, (2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid, 7-Mtx (+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
1
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
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-15-16(21)26-20(22)27-17(15)24-11)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)(H4,21,22,24,26,27)/t13-/m0/s1
Isomers8 compounds with formula C₂₀H₂₂N₈O₅
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 126941 · 454.4 g/mol
(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 72440 · 454.4 g/mol
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 4112 · 454.4 g/mol
(2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
CID 54320337 · 454.4 g/mol
3-[carboxymethyl-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid
CID 14016391 · 454.4 g/mol
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methylbenzoyl]amino]pentanedioic acid
CID 267609 · 454.4 g/mol
(2R)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 3049680 · 454.4 g/mol
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid
CID 10895754 · 457.5 g/mol