3-(3-methylbutan-2-yl)-7H-purine-2,6-dione

C10H14N4O2 — CID 18913980

IUPAC3-(3-methylbutan-2-yl)-7H-purine-2,6-dione
SMILESCC(C)C(C)n1c(=O)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C10H14N4O2/c1-5(2)6(3)14-8-7(11-4-12-8)9(15)13-10(14)16/h4-6H,1-3H3,(H,11,12)(H,13,15,16)
InChIKeyBMLNWSCSVQSWDD-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.63
Rot. Bonds2

About 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione

3-(3-methylbutan-2-yl)-7H-purine-2,6-dione (PubChem CID 18913980) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(3-methylbutan-2-yl)-7H-purine-2,6-dione
PubChem CID18913980
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3-(3-methylbutan-2-yl)-7H-purine-2,6-dione
SMILESCC(C)C(C)n1c(=O)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C10H14N4O2/c1-5(2)6(3)14-8-7(11-4-12-8)9(15)13-10(14)16/h4-6H,1-3H3,(H,11,12)(H,13,15,16)
InChIKeyBMLNWSCSVQSWDD-UHFFFAOYSA-N
XLogP0.63
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione?
The IUPAC name of 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione (CID 18913980) is 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione?
The canonical SMILES for 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione is CC(C)C(C)n1c(=O)[nH]c(=O)c2[nH]cnc21.
What is the InChIKey of 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione?
The InChIKey is BMLNWSCSVQSWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-5(2)6(3)14-8-7(11-4-12-8)9(15)13-10(14)16/h4-6H,1-3H3,(H,11,12)(H,13,15,16).
What are the key properties of 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione?
3-(3-methylbutan-2-yl)-7H-purine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-yl)-7H-purine-2,6-dione is sourced from PubChem (CID 18913980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).