8-amino-9-butyl-1,3-dimethylpurine-2,6-dione

C11H17N5O2 — CID 82463788

IUPAC8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(N)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C11H17N5O2/c1-4-5-6-16-8-7(13-10(16)12)9(17)15(3)11(18)14(8)2/h4-6H2,1-3H3,(H2,12,13)
InChIKeyICTBAEJROAMLCT-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.18
Rot. Bonds3

About 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione

8-amino-9-butyl-1,3-dimethylpurine-2,6-dione (PubChem CID 82463788) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
PubChem CID82463788
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(N)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C11H17N5O2/c1-4-5-6-16-8-7(13-10(16)12)9(17)15(3)11(18)14(8)2/h4-6H2,1-3H3,(H2,12,13)
InChIKeyICTBAEJROAMLCT-UHFFFAOYSA-N
XLogP-0.18
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
8-(3-aminopropyl)-1,3-dimethyl-9-propylpurine-2,6-dione
CID 82463751
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
CID 82463758
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 82463719
4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione
CID 6409175
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
8-amino-9-cyclohexyl-1,3-dimethylpurine-2,6-dione
CID 82463842
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
1,3-dimethyl-8-piperidin-4-yl-9-propylpurine-2,6-dione
CID 82463753
8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463924

Frequently Asked Questions

What is the IUPAC name of 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione (CID 82463788) is 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione is CCCCn1c(N)nc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is ICTBAEJROAMLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-4-5-6-16-8-7(13-10(16)12)9(17)15(3)11(18)14(8)2/h4-6H2,1-3H3,(H2,12,13).
What are the key properties of 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione?
8-amino-9-butyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 251.29 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-9-butyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 82463788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).