9-butyl-1,8-dimethyl-3H-purine-2,6-dione

C11H16N4O2 — CID 663553

IUPAC9-butyl-1,8-dimethyl-3H-purine-2,6-dione
SMILESCCCCn1c(C)nc2c(=O)n(C)c(=O)[nH]c21
InChIInChI=1S/C11H16N4O2/c1-4-5-6-15-7(2)12-8-9(15)13-11(17)14(3)10(8)16/h4-6H2,1-3H3,(H,13,17)
InChIKeyHYYRLSAEMYVRFQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.53
Rot. Bonds3

About 9-butyl-1,8-dimethyl-3H-purine-2,6-dione

9-butyl-1,8-dimethyl-3H-purine-2,6-dione (PubChem CID 663553) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 9-butyl-1,8-dimethyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-butyl-1,8-dimethyl-3H-purine-2,6-dione
PubChem CID663553
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name9-butyl-1,8-dimethyl-3H-purine-2,6-dione
SMILESCCCCn1c(C)nc2c(=O)n(C)c(=O)[nH]c21
InChIInChI=1S/C11H16N4O2/c1-4-5-6-15-7(2)12-8-9(15)13-11(17)14(3)10(8)16/h4-6H2,1-3H3,(H,13,17)
InChIKeyHYYRLSAEMYVRFQ-UHFFFAOYSA-N
XLogP0.53
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-1,8-dimethyl-3H-purine-2,6-dione?
The IUPAC name of 9-butyl-1,8-dimethyl-3H-purine-2,6-dione (CID 663553) is 9-butyl-1,8-dimethyl-3H-purine-2,6-dione.
What is the SMILES notation for 9-butyl-1,8-dimethyl-3H-purine-2,6-dione?
The canonical SMILES for 9-butyl-1,8-dimethyl-3H-purine-2,6-dione is CCCCn1c(C)nc2c(=O)n(C)c(=O)[nH]c21.
What is the InChIKey of 9-butyl-1,8-dimethyl-3H-purine-2,6-dione?
The InChIKey is HYYRLSAEMYVRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-4-5-6-15-7(2)12-8-9(15)13-11(17)14(3)10(8)16/h4-6H2,1-3H3,(H,13,17).
What are the key properties of 9-butyl-1,8-dimethyl-3H-purine-2,6-dione?
9-butyl-1,8-dimethyl-3H-purine-2,6-dione has a molecular weight of 236.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1,8-dimethyl-3H-purine-2,6-dione is sourced from PubChem (CID 663553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).