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MMPX

CAT: 0931-T23009-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T23009-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78033-08-6
Target
Others, PDE
Related Pathways
Others, Metabolism
Bioactivity
Calmodulin-sensitive cyclic GMP phosphodiesterase inhibitor
Smiles
COCC1=NC2=C(N1)N(CC(C)C)C(=O)N(C)C2=O
Molecular Formula
C12H18N4O3
Molecular Weight
266.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-Methoxymethyl-3-isobutyl-1-methylxanthine

8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is an oxopurine.

CAS Number78033-08-6
PubChem CID155806
IUPAC Name8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Molecular FormulaC12H18N4O3
Molecular Weight266.30
XLogP1.6
Topological Polar Surface Area78.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity374
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)COC
InChI
InChI=1S/C12H18N4O3/c1-7(2)5-16-10-9(11(17)15(3)12(16)18)13-8(14-10)6-19-4/h7H,5-6H2,1-4H3,(H,13,14)
InChIKey
NBLBCGUCPBXKOV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Methoxymethyl-3-isobutyl-1-methylxanthine
CAS: 78033-08-6
CID: 155806
Formula: C12H18N4O3
MW: 266.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.30
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass266.13789045
Monoisotopic Mass266.13789045
Topological Polar Surface Area78.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity374
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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