7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

C15H24N4O4S — CID 22499121

IUPAC7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCCOCn1c(=S)[nH]c2c1c(=O)n(CCCCC(C)O)c(=O)n2C
InChIInChI=1S/C15H24N4O4S/c1-4-23-9-19-11-12(16-14(19)24)17(3)15(22)18(13(11)21)8-6-5-7-10(2)20/h10,20H,4-9H2,1-3H3,(H,16,24)
InChIKeyBERYJPXLYVMYAY-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.10
Rot. Bonds8

About 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 22499121) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID22499121
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCCOCn1c(=S)[nH]c2c1c(=O)n(CCCCC(C)O)c(=O)n2C
InChIInChI=1S/C15H24N4O4S/c1-4-23-9-19-11-12(16-14(19)24)17(3)15(22)18(13(11)21)8-6-5-7-10(2)20/h10,20H,4-9H2,1-3H3,(H,16,24)
InChIKeyBERYJPXLYVMYAY-UHFFFAOYSA-N
XLogP1.10
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (CID 22499121) is 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is CCOCn1c(=S)[nH]c2c1c(=O)n(CCCCC(C)O)c(=O)n2C.
What is the InChIKey of 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is BERYJPXLYVMYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-4-23-9-19-11-12(16-14(19)24)17(3)15(22)18(13(11)21)8-6-5-7-10(2)20/h10,20H,4-9H2,1-3H3,(H,16,24).
What are the key properties of 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 356.45 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 22499121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).