1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione

C13H20N4O3 — CID 664016

IUPAC1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
SMILESCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC
InChIInChI=1S/C13H20N4O3/c1-5-7-17-9-10(14-12(17)20-8-6-2)15(3)13(19)16(4)11(9)18/h5-8H2,1-4H3
InChIKeyRWGHWEKGZZDCNP-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.63
Rot. Bonds5

About 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione

1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione (PubChem CID 664016) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
PubChem CID664016
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
SMILESCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC
InChIInChI=1S/C13H20N4O3/c1-5-7-17-9-10(14-12(17)20-8-6-2)15(3)13(19)16(4)11(9)18/h5-8H2,1-4H3
InChIKeyRWGHWEKGZZDCNP-UHFFFAOYSA-N
XLogP0.63
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate
CID 10831551
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
7-(2-aminoethyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 51058603
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
7-(2-methoxyethyl)-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 6462253
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 154715802
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
7-(3-aminopropyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 82465748

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione (CID 664016) is 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione is CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC.
What is the InChIKey of 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione?
The InChIKey is RWGHWEKGZZDCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-7-17-9-10(14-12(17)20-8-6-2)15(3)13(19)16(4)11(9)18/h5-8H2,1-4H3.
What are the key properties of 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione?
1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione has a molecular weight of 280.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione is sourced from PubChem (CID 664016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).