9-(3-methylbutyl)-3H-purine-2,6-dione

C10H14N4O2 — CID 57008768

IUPAC9-(3-methylbutyl)-3H-purine-2,6-dione
SMILESCC(C)CCn1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C10H14N4O2/c1-6(2)3-4-14-5-11-7-8(14)12-10(16)13-9(7)15/h5-6H,3-4H2,1-2H3,(H2,12,13,15,16)
InChIKeyXLAYGVAWMCXQCL-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.46
Rot. Bonds3

About 9-(3-methylbutyl)-3H-purine-2,6-dione

9-(3-methylbutyl)-3H-purine-2,6-dione (PubChem CID 57008768) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 9-(3-methylbutyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-(3-methylbutyl)-3H-purine-2,6-dione
PubChem CID57008768
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name9-(3-methylbutyl)-3H-purine-2,6-dione
SMILESCC(C)CCn1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C10H14N4O2/c1-6(2)3-4-14-5-11-7-8(14)12-10(16)13-9(7)15/h5-6H,3-4H2,1-2H3,(H2,12,13,15,16)
InChIKeyXLAYGVAWMCXQCL-UHFFFAOYSA-N
XLogP0.46
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methylbutyl)-3H-purine-2,6-dione?
The IUPAC name of 9-(3-methylbutyl)-3H-purine-2,6-dione (CID 57008768) is 9-(3-methylbutyl)-3H-purine-2,6-dione.
What is the SMILES notation for 9-(3-methylbutyl)-3H-purine-2,6-dione?
The canonical SMILES for 9-(3-methylbutyl)-3H-purine-2,6-dione is CC(C)CCn1cnc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 9-(3-methylbutyl)-3H-purine-2,6-dione?
The InChIKey is XLAYGVAWMCXQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-6(2)3-4-14-5-11-7-8(14)12-10(16)13-9(7)15/h5-6H,3-4H2,1-2H3,(H2,12,13,15,16).
What are the key properties of 9-(3-methylbutyl)-3H-purine-2,6-dione?
9-(3-methylbutyl)-3H-purine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbutyl)-3H-purine-2,6-dione is sourced from PubChem (CID 57008768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).