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

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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).