9-butylpurine-2,6,8-trione

C9H10N4O3 — CID 70402910

IUPAC9-butylpurine-2,6,8-trione
SMILESCCCCN1C(=O)N=C2C(=O)NC(=O)N=C21
InChIInChI=1S/C9H10N4O3/c1-2-3-4-13-6-5(10-9(13)16)7(14)12-8(15)11-6/h2-4H2,1H3,(H,12,14,15)
InChIKeyXCVBKPSODNCXQY-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.31
Rot. Bonds3

About 9-butylpurine-2,6,8-trione

9-butylpurine-2,6,8-trione (PubChem CID 70402910) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 9-butylpurine-2,6,8-trione.

Molecular Properties

Compound Name9-butylpurine-2,6,8-trione
PubChem CID70402910
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name9-butylpurine-2,6,8-trione
SMILESCCCCN1C(=O)N=C2C(=O)NC(=O)N=C21
InChIInChI=1S/C9H10N4O3/c1-2-3-4-13-6-5(10-9(13)16)7(14)12-8(15)11-6/h2-4H2,1H3,(H,12,14,15)
InChIKeyXCVBKPSODNCXQY-UHFFFAOYSA-N
XLogP0.31
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Dimethylpropargylxanthine
CID 129675655
8-Oxo-9-ethylguanine
CID 129723627
Dimethylpropylxanthine
CID 129735825
1,8-Dipropylpurine-2,6-dione
CID 18936627
9-Methylpurine-2,6,8-trione
CID 53249617
9-Dodecylpurine-2,6,8-trione
CID 66844216
3-Dodecylpurine-2,6,8-trione
CID 66845169
1-Propylpurine-2,6-dione
CID 70421029
3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione
CID 70496631
5-[(5-Imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile
CID 90710573
1,8-Dipropylpurine-2,6-dione;hydrochloride
CID 145732778

Frequently Asked Questions

What is the IUPAC name of 9-butylpurine-2,6,8-trione?
The IUPAC name of 9-butylpurine-2,6,8-trione (CID 70402910) is 9-butylpurine-2,6,8-trione.
What is the SMILES notation for 9-butylpurine-2,6,8-trione?
The canonical SMILES for 9-butylpurine-2,6,8-trione is CCCCN1C(=O)N=C2C(=O)NC(=O)N=C21.
What is the InChIKey of 9-butylpurine-2,6,8-trione?
The InChIKey is XCVBKPSODNCXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-2-3-4-13-6-5(10-9(13)16)7(14)12-8(15)11-6/h2-4H2,1H3,(H,12,14,15).
What are the key properties of 9-butylpurine-2,6,8-trione?
9-butylpurine-2,6,8-trione has a molecular weight of 222.20 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butylpurine-2,6,8-trione is sourced from PubChem (CID 70402910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).