General Information of the Compound
| Compound ID |
CP0059743
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| Compound Name |
1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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| Synonyms |
methylisobutylxanthine
1-METHYL-3-ISOBUTYLXANTHINE
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-
28822-58-4
3-ISOBUTYL-1-METHYLXANTHINE
3-Isobutyl 1-methylxanthine
3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione
3-Isobutyl-1-methyl-3,9-dihydro-purine-2,6-dione
3-Isobutyl-1-methylxanthine
3-Isobutyl-1-methyxanthine
3-isobutyl-1-methyl-7H-xanthine
3-isobutyl-1-methylxanthine (ibmx)
CCRIS 4290
CHEBI:34795
IBMX
Methyl-isobutylxanthine
Methylisobutylxanthine
NSC 165960
UNII-TBT296U68M
Xanthine, 3-isobutyl-1-methyl-
isobutylmethylxanthine
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| Structure |
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| Formula |
C10H14N4O2
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| Molecular Weight |
222.248
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| Canonical SMILES |
CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
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| InChI |
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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| InChIKey |
APIXJSLKIYYUKG-UHFFFAOYSA-N
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| CAS |
28822-58-4
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01305, 3',5'-cyclic-AMP phosphodiesterase 4B
Protein ID: PT06109, Geminin
Protein ID: PT01728, High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
Clinical Information about the Compound
Drug 1 ( isobutylmethylxanthine )
| Drug Name | isobutylmethylxanthine | ||
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| Target(s) |
Adenosine A1 receptor (ADORA1)
Antagonist
Phosphodiesterase 4D (PDE4D)
Inhibitor
Phosphodiesterase 2A (PDE2A)
Inhibitor
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