1,3-dipropyl-7H-purine-2,8-dione

C11H16N4O2 — CID 140967738

IUPAC1,3-dipropyl-7H-purine-2,8-dione
SMILESCCCn1cc2[nH]c(=O)nc-2n(CCC)c1=O
InChIInChI=1S/C11H16N4O2/c1-3-5-14-7-8-9(13-10(16)12-8)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,16)
InChIKeyYKXAFXUIQZEJBB-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.66
Rot. Bonds4

About 1,3-dipropyl-7H-purine-2,8-dione

1,3-dipropyl-7H-purine-2,8-dione (PubChem CID 140967738) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,3-dipropyl-7H-purine-2,8-dione.

Molecular Properties

Compound Name1,3-dipropyl-7H-purine-2,8-dione
PubChem CID140967738
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1,3-dipropyl-7H-purine-2,8-dione
SMILESCCCn1cc2[nH]c(=O)nc-2n(CCC)c1=O
InChIInChI=1S/C11H16N4O2/c1-3-5-14-7-8-9(13-10(16)12-8)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,16)
InChIKeyYKXAFXUIQZEJBB-UHFFFAOYSA-N
XLogP0.66
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-7H-purine-2,8-dione?
The IUPAC name of 1,3-dipropyl-7H-purine-2,8-dione (CID 140967738) is 1,3-dipropyl-7H-purine-2,8-dione.
What is the SMILES notation for 1,3-dipropyl-7H-purine-2,8-dione?
The canonical SMILES for 1,3-dipropyl-7H-purine-2,8-dione is CCCn1cc2[nH]c(=O)nc-2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-7H-purine-2,8-dione?
The InChIKey is YKXAFXUIQZEJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-3-5-14-7-8-9(13-10(16)12-8)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,16).
What are the key properties of 1,3-dipropyl-7H-purine-2,8-dione?
1,3-dipropyl-7H-purine-2,8-dione has a molecular weight of 236.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-7H-purine-2,8-dione is sourced from PubChem (CID 140967738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).