1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione

C14H23N5O3 — CID 82466657

IUPAC1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
SMILESCCn1c(C)nc2c1c(=O)n(CCN)c(=O)n2CCCOC
InChIInChI=1S/C14H23N5O3/c1-4-17-10(2)16-12-11(17)13(20)19(8-6-15)14(21)18(12)7-5-9-22-3/h4-9,15H2,1-3H3
InChIKeyUVGJILBCAMCQTA-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.32
Rot. Bonds7

About 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione

1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione (PubChem CID 82466657) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
PubChem CID82466657
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
SMILESCCn1c(C)nc2c1c(=O)n(CCN)c(=O)n2CCCOC
InChIInChI=1S/C14H23N5O3/c1-4-17-10(2)16-12-11(17)13(20)19(8-6-15)14(21)18(12)7-5-9-22-3/h4-9,15H2,1-3H3
InChIKeyUVGJILBCAMCQTA-UHFFFAOYSA-N
XLogP-0.32
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 ≤ 5-0.32
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

8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82465130
7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
CID 82465968
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
1-(2-aminoethyl)-3,7-diethyl-8-propylpurine-2,6-dione
CID 82466550
1-(3-aminopropyl)-3,7-diethyl-8-propan-2-ylpurine-2,6-dione
CID 82466554
1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione
CID 82466508
7-(2-aminoethyl)-3-ethyl-8-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465860
7-(2-aminoethyl)-1,3,8-triethylpurine-2,6-dione
CID 82466049
1-(2-amino-2-methylpropyl)-7-ethyl-8-methyl-3-propylpurine-2,6-dione
CID 82466600
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile
CID 51058636
1-(2-aminoethyl)-3-butyl-8-ethyl-7-methylpurine-2,6-dione
CID 82466367

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione?
The IUPAC name of 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione (CID 82466657) is 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione.
What is the SMILES notation for 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione?
The canonical SMILES for 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione is CCn1c(C)nc2c1c(=O)n(CCN)c(=O)n2CCCOC.
What is the InChIKey of 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione?
The InChIKey is UVGJILBCAMCQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-4-17-10(2)16-12-11(17)13(20)19(8-6-15)14(21)18(12)7-5-9-22-3/h4-9,15H2,1-3H3.
What are the key properties of 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione?
1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione has a molecular weight of 309.37 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione is sourced from PubChem (CID 82466657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).