1-butyl-3,7-dihydropurine-2,6-dione

C9H12N4O2 — CID 14969715

IUPAC1-butyl-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C9H12N4O2/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15)
InChIKeyHZPVRRDNEDXPAJ-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.21
Rot. Bonds3

About 1-butyl-3,7-dihydropurine-2,6-dione

1-butyl-3,7-dihydropurine-2,6-dione (PubChem CID 14969715) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-butyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-3,7-dihydropurine-2,6-dione
PubChem CID14969715
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-butyl-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C9H12N4O2/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15)
InChIKeyHZPVRRDNEDXPAJ-UHFFFAOYSA-N
XLogP0.21
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-butyl-3,7-dihydropurine-2,6-dione (CID 14969715) is 1-butyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-butyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-butyl-3,7-dihydropurine-2,6-dione is CCCCn1c(=O)[nH]c2nc[nH]c2c1=O.
What is the InChIKey of 1-butyl-3,7-dihydropurine-2,6-dione?
The InChIKey is HZPVRRDNEDXPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15).
What are the key properties of 1-butyl-3,7-dihydropurine-2,6-dione?
1-butyl-3,7-dihydropurine-2,6-dione has a molecular weight of 208.22 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 14969715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).