9-(3-methylbutyl)-7H-purin-8-one

C10H14N4O — CID 53181086

IUPAC9-(3-methylbutyl)-7H-purin-8-one
SMILESCC(C)CCn1c(=O)[nH]c2cncnc21
InChIInChI=1S/C10H14N4O/c1-7(2)3-4-14-9-8(13-10(14)15)5-11-6-12-9/h5-7H,3-4H2,1-2H3,(H,13,15)
InChIKeyZXYAPKNOPOMZAL-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.17
Rot. Bonds3

About 9-(3-methylbutyl)-7H-purin-8-one

9-(3-methylbutyl)-7H-purin-8-one (PubChem CID 53181086) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 9-(3-methylbutyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-(3-methylbutyl)-7H-purin-8-one
PubChem CID53181086
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name9-(3-methylbutyl)-7H-purin-8-one
SMILESCC(C)CCn1c(=O)[nH]c2cncnc21
InChIInChI=1S/C10H14N4O/c1-7(2)3-4-14-9-8(13-10(14)15)5-11-6-12-9/h5-7H,3-4H2,1-2H3,(H,13,15)
InChIKeyZXYAPKNOPOMZAL-UHFFFAOYSA-N
XLogP1.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methylbutyl)-7H-purin-8-one?
The IUPAC name of 9-(3-methylbutyl)-7H-purin-8-one (CID 53181086) is 9-(3-methylbutyl)-7H-purin-8-one.
What is the SMILES notation for 9-(3-methylbutyl)-7H-purin-8-one?
The canonical SMILES for 9-(3-methylbutyl)-7H-purin-8-one is CC(C)CCn1c(=O)[nH]c2cncnc21.
What is the InChIKey of 9-(3-methylbutyl)-7H-purin-8-one?
The InChIKey is ZXYAPKNOPOMZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-7(2)3-4-14-9-8(13-10(14)15)5-11-6-12-9/h5-7H,3-4H2,1-2H3,(H,13,15).
What are the key properties of 9-(3-methylbutyl)-7H-purin-8-one?
9-(3-methylbutyl)-7H-purin-8-one has a molecular weight of 206.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbutyl)-7H-purin-8-one is sourced from PubChem (CID 53181086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).