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

C11H14N4O3 — CID 123307559

IUPAC1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione
SMILESCCC(=O)C(C)n1cnc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C11H14N4O3/c1-4-7(16)6(2)15-5-12-9-8(15)10(17)14(3)11(18)13-9/h5-6H,4H2,1-3H3,(H,13,18)
InChIKeyIGLBYJZDZICANY-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.04
Rot. Bonds3

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

1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione (PubChem CID 123307559) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione
PubChem CID123307559
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione
SMILESCCC(=O)C(C)n1cnc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C11H14N4O3/c1-4-7(16)6(2)15-5-12-9-8(15)10(17)14(3)11(18)13-9/h5-6H,4H2,1-3H3,(H,13,18)
InChIKeyIGLBYJZDZICANY-UHFFFAOYSA-N
XLogP-0.04
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione?
The IUPAC name of 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione (CID 123307559) is 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione?
The canonical SMILES for 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione is CCC(=O)C(C)n1cnc2[nH]c(=O)n(C)c(=O)c21.
What is the InChIKey of 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione?
The InChIKey is IGLBYJZDZICANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-4-7(16)6(2)15-5-12-9-8(15)10(17)14(3)11(18)13-9/h5-6H,4H2,1-3H3,(H,13,18).
What are the key properties of 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione?
1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione has a molecular weight of 250.26 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione is sourced from PubChem (CID 123307559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).