7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione

C14H23N5O3 — CID 82465968

IUPAC7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
SMILESCOCCn1c(=O)n(C)c(=O)c2c1nc(C)n2CCCCN
InChIInChI=1S/C14H23N5O3/c1-10-16-12-11(18(10)7-5-4-6-15)13(20)17(2)14(21)19(12)8-9-22-3/h4-9,15H2,1-3H3
InChIKeyJYLPFERNVSINLY-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.41
Rot. Bonds7

About 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione

7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione (PubChem CID 82465968) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
PubChem CID82465968
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
SMILESCOCCn1c(=O)n(C)c(=O)c2c1nc(C)n2CCCCN
InChIInChI=1S/C14H23N5O3/c1-10-16-12-11(18(10)7-5-4-6-15)13(20)17(2)14(21)19(12)8-9-22-3/h4-9,15H2,1-3H3
InChIKeyJYLPFERNVSINLY-UHFFFAOYSA-N
XLogP-0.41
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
CID 82466657
7-(2-aminoethyl)-8-cyclopropyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465978
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077
7-(2-aminoethyl)-3-ethyl-8-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465860
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
CID 82465103
7-(2-aminoethyl)-3-butyl-8-ethyl-1-methylpurine-2,6-dione
CID 82465901
7-(3-aminopropyl)-8-cyclopropyl-1-methyl-3-propylpurine-2,6-dione
CID 82465892
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
7-(2-methoxyethyl)-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 6462253
2-[7-(2-methoxyethyl)-8-methyl-2,6-dioxo-3-propylpurin-1-yl]-N-phenylacetamide
CID 26057512

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione?
The IUPAC name of 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione (CID 82465968) is 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione is COCCn1c(=O)n(C)c(=O)c2c1nc(C)n2CCCCN.
What is the InChIKey of 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione?
The InChIKey is JYLPFERNVSINLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-10-16-12-11(18(10)7-5-4-6-15)13(20)17(2)14(21)19(12)8-9-22-3/h4-9,15H2,1-3H3.
What are the key properties of 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione?
7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione has a molecular weight of 309.37 g/mol, XLogP of -0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione is sourced from PubChem (CID 82465968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).