9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione

C11H17N5O2 — CID 67167460

IUPAC9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
SMILESCNc1nc2c(=O)[nH]c(=O)n(CC(C)C)c2n1C
InChIInChI=1S/C11H17N5O2/c1-6(2)5-16-9-7(8(17)14-11(16)18)13-10(12-3)15(9)4/h6H,5H2,1-4H3,(H,12,13)(H,14,17,18)
InChIKeyAFRPTSLVOJEZHY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.12
Rot. Bonds3

About 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione

9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 67167460) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
PubChem CID67167460
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
SMILESCNc1nc2c(=O)[nH]c(=O)n(CC(C)C)c2n1C
InChIInChI=1S/C11H17N5O2/c1-6(2)5-16-9-7(8(17)14-11(16)18)13-10(12-3)15(9)4/h6H,5H2,1-4H3,(H,12,13)(H,14,17,18)
InChIKeyAFRPTSLVOJEZHY-UHFFFAOYSA-N
XLogP0.12
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione (CID 67167460) is 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione is CNc1nc2c(=O)[nH]c(=O)n(CC(C)C)c2n1C.
What is the InChIKey of 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is AFRPTSLVOJEZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-6(2)5-16-9-7(8(17)14-11(16)18)13-10(12-3)15(9)4/h6H,5H2,1-4H3,(H,12,13)(H,14,17,18).
What are the key properties of 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione?
9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 251.29 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 67167460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).