8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione

C10H15N5O2S — CID 22994

IUPAC8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCN)n2C)n(C)c1=O
InChIInChI=1S/C10H15N5O2S/c1-13-6-7(12-9(13)18-5-4-11)14(2)10(17)15(3)8(6)16/h4-5,11H2,1-3H3
InChIKeyFUOYEJAXPJNZTJ-UHFFFAOYSA-N
MW269.33 g/mol
LogP-0.98
Rot. Bonds3

About 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione

8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 22994) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
PubChem CID22994
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC Name8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCN)n2C)n(C)c1=O
InChIInChI=1S/C10H15N5O2S/c1-13-6-7(12-9(13)18-5-4-11)14(2)10(17)15(3)8(6)16/h4-5,11H2,1-3H3
InChIKeyFUOYEJAXPJNZTJ-UHFFFAOYSA-N
XLogP-0.98
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-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

Related Compounds

8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 131700942
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione
CID 134065116
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71450579
8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 5021808
8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 44724070
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488
8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 153298098

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione (CID 22994) is 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCCN)n2C)n(C)c1=O.
What is the InChIKey of 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is FUOYEJAXPJNZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-13-6-7(12-9(13)18-5-4-11)14(2)10(17)15(3)8(6)16/h4-5,11H2,1-3H3.
What are the key properties of 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione?
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 269.33 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 22994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).