1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione

C13H21N5O3 — CID 82466508

IUPAC1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione
SMILESCCn1c(COC)nc2c1c(=O)n(CCCN)c(=O)n2C
InChIInChI=1S/C13H21N5O3/c1-4-17-9(8-21-3)15-11-10(17)12(19)18(7-5-6-14)13(20)16(11)2/h4-8,14H2,1-3H3
InChIKeySBKHGURQPGAINI-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.59
Rot. Bonds6

About 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione

1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione (PubChem CID 82466508) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione
PubChem CID82466508
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione
SMILESCCn1c(COC)nc2c1c(=O)n(CCCN)c(=O)n2C
InChIInChI=1S/C13H21N5O3/c1-4-17-9(8-21-3)15-11-10(17)12(19)18(7-5-6-14)13(20)16(11)2/h4-8,14H2,1-3H3
InChIKeySBKHGURQPGAINI-UHFFFAOYSA-N
XLogP-0.59
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(3-aminopropyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 82465748
8-(3-aminopropyl)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463916
7-(2-aminoethyl)-3-ethyl-8-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465860
1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
CID 82466657
1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione
CID 82466395
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
1-(2-amino-2-methylpropyl)-7,8-diethyl-3-methylpurine-2,6-dione
CID 82466482
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
1-(2-aminoethyl)-3,7-diethyl-8-propylpurine-2,6-dione
CID 82466550
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
1-(3-aminopropyl)-3,7-diethyl-8-propan-2-ylpurine-2,6-dione
CID 82466554

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione (CID 82466508) is 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione is CCn1c(COC)nc2c1c(=O)n(CCCN)c(=O)n2C.
What is the InChIKey of 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione?
The InChIKey is SBKHGURQPGAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-4-17-9(8-21-3)15-11-10(17)12(19)18(7-5-6-14)13(20)16(11)2/h4-8,14H2,1-3H3.
What are the key properties of 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione?
1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione has a molecular weight of 295.34 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 82466508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).