4-butyl-3,9-dihydropurine-2,6,8-trione

C9H12N4O3 — CID 175402081

IUPAC4-butyl-3,9-dihydropurine-2,6,8-trione
SMILESCCCCC12NC(=O)N=C1C(=O)NC(=O)N2
InChIInChI=1S/C9H12N4O3/c1-2-3-4-9-5(10-7(15)12-9)6(14)11-8(16)13-9/h2-4H2,1H3,(H,12,15)(H2,11,13,14,16)
InChIKeyPQYIFGVGNPNFTQ-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.12
Rot. Bonds3

About 4-butyl-3,9-dihydropurine-2,6,8-trione

4-butyl-3,9-dihydropurine-2,6,8-trione (PubChem CID 175402081) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-butyl-3,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name4-butyl-3,9-dihydropurine-2,6,8-trione
PubChem CID175402081
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name4-butyl-3,9-dihydropurine-2,6,8-trione
SMILESCCCCC12NC(=O)N=C1C(=O)NC(=O)N2
InChIInChI=1S/C9H12N4O3/c1-2-3-4-9-5(10-7(15)12-9)6(14)11-8(16)13-9/h2-4H2,1H3,(H,12,15)(H2,11,13,14,16)
InChIKeyPQYIFGVGNPNFTQ-UHFFFAOYSA-N
XLogP-0.12
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,9-dihydropurine-2,6,8-trione?
The IUPAC name of 4-butyl-3,9-dihydropurine-2,6,8-trione (CID 175402081) is 4-butyl-3,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 4-butyl-3,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 4-butyl-3,9-dihydropurine-2,6,8-trione is CCCCC12NC(=O)N=C1C(=O)NC(=O)N2.
What is the InChIKey of 4-butyl-3,9-dihydropurine-2,6,8-trione?
The InChIKey is PQYIFGVGNPNFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-2-3-4-9-5(10-7(15)12-9)6(14)11-8(16)13-9/h2-4H2,1H3,(H,12,15)(H2,11,13,14,16).
What are the key properties of 4-butyl-3,9-dihydropurine-2,6,8-trione?
4-butyl-3,9-dihydropurine-2,6,8-trione has a molecular weight of 224.22 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 175402081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).