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

C12H17N5O2 — CID 657695

IUPAC3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H17N5O2/c1-15-8-9(16(2)12(19)14-10(8)18)13-11(15)17-6-4-3-5-7-17/h3-7H2,1-2H3,(H,14,18,19)
InChIKeyRULIWFUQPIIWRN-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.05
Rot. Bonds1

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

3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 657695) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID657695
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H17N5O2/c1-15-8-9(16(2)12(19)14-10(8)18)13-11(15)17-6-4-3-5-7-17/h3-7H2,1-2H3,(H,14,18,19)
InChIKeyRULIWFUQPIIWRN-UHFFFAOYSA-N
XLogP-0.05
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.05
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-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione (CID 657695) is 3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is RULIWFUQPIIWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-15-8-9(16(2)12(19)14-10(8)18)13-11(15)17-6-4-3-5-7-17/h3-7H2,1-2H3,(H,14,18,19).
What are the key properties of 3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 263.30 g/mol, XLogP of -0.05, 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-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 657695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).