1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

C10H14N4O2 — CID 3758

IUPAC1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21
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
MW222.25 g/mol
LogP0.08
Rot. Bonds2

About 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 3758) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID3758
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21
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
XLogP0.08
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Paraxanthine
CID 4687
Hypoxanthine
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7-Methylxanthine
CID 68374
Aminophylline
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1-Methylxanthine
CID 80220
3-Methylxanthine
CID 70639
Enprofylline
CID 1676

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 3758) is 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
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 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 3758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).