3-Isobutyl-1-methylxanthine

C10H14N4O2 — CID 3758

IUPAC1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChIInChI=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)
InChIKeyAPIXJSLKIYYUKG-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.50
Rot. Bonds2

About 3-Isobutyl-1-methylxanthine

3-Isobutyl-1-methylxanthine (PubChem CID 3758) has the molecular formula C10H14N4O2 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-Isobutyl-1-methylxanthine
PubChem CID3758
Molecular FormulaC10H14N4O2
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChIInChI=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)
InChIKeyAPIXJSLKIYYUKG-UHFFFAOYSA-N
XLogP1.50
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity318

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Caffeine
CID 2519
Theophylline
CID 2153
Theobromine
CID 5429
Guanine
CID 135398634
Xanthine
CID 1188
Paraxanthine
CID 4687
Hypoxanthine
CID 135398638
7-Methylxanthine
CID 68374
Aminophylline
CID 9433
1-Methylxanthine
CID 80220
3-Methylxanthine
CID 70639
Enprofylline
CID 1676

Frequently Asked Questions

What is the IUPAC name of 3-Isobutyl-1-methylxanthine?
The IUPAC name of 3-Isobutyl-1-methylxanthine (CID 3758) is 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-Isobutyl-1-methylxanthine?
The canonical SMILES for 3-Isobutyl-1-methylxanthine is CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2.
What is the InChIKey of 3-Isobutyl-1-methylxanthine?
The InChIKey is APIXJSLKIYYUKG-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 3-Isobutyl-1-methylxanthine?
3-Isobutyl-1-methylxanthine has a molecular weight of 222.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Isobutyl-1-methylxanthine is sourced from PubChem (CID 3758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).