3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

C11H15N5O2 — CID 1084962

IUPAC3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H15N5O2/c1-14-7-8(15(2)11(18)13-9(7)17)12-10(14)16-5-3-4-6-16/h3-6H2,1-2H3,(H,13,17,18)
InChIKeyOOUUXWLUOVCRHL-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.44
Rot. Bonds1

About 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 1084962) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID1084962
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H15N5O2/c1-14-7-8(15(2)11(18)13-9(7)17)12-10(14)16-5-3-4-6-16/h3-6H2,1-2H3,(H,13,17,18)
InChIKeyOOUUXWLUOVCRHL-UHFFFAOYSA-N
XLogP-0.44
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 1084962) is 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is OOUUXWLUOVCRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-14-7-8(15(2)11(18)13-9(7)17)12-10(14)16-5-3-4-6-16/h3-6H2,1-2H3,(H,13,17,18).
What are the key properties of 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 249.27 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 1084962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).