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5-Monobutyl methotrexate

CAT: 0013-GTR19224691-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224691-01Size:100 mg
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Description
5-Monobutyl methotrexate is a research-grade small molecule functioning as an antimetabolite and immunosuppressant. It acts by inhibiting tetrahydrofolate dehydrogenase, thereby blocking tetrahydrofolate-dependent DNA synthesis. This compound is utilized in biochemical and cancer research, including in vitro studies of antifolate mechanisms.
CAS Number
66147-31-7
Field of Research
Pharmacology & Drug Discovery
Smiles
NC=1C2=C (N=CC (CN (C) C3=CC=C (C (N[C@@H] (CCC (OCCCC) =O) C (O) =O) =O) C=C3) =N2) N=C (N) N1
Molecular Formula
C24H30N8O5
Molecular Weight
510.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-Monobutyl methotrexate
CAS Number66147-31-7
PubChem CID100477
IUPAC Name5-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
Molecular FormulaC24H30N8O5
Molecular Weight510.5
XLogP-0.3
Topological Polar Surface Area200
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count37
Formal Charge0
Complexity765
SMILES
CCCCOC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C24H30N8O5/c1-3-4-11-37-18(33)10-9-17(23(35)36)29-22(34)14-5-7-16(8-6-14)32(2)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,29,34)(H,35,36)(H4,25,26,27,30,31)
InChIKey
AJOXYVRHUDHOGM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Monobutyl methotrexate
CAS: 66147-31-7
CID: 100477
Formula: C24H30N8O5
MW: 510.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.5
XLogP3-0.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass510.23391609
Monoisotopic Mass510.23391609
Topological Polar Surface Area200 Ų
Heavy Atom Count37
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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