8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione

C10H15N5O2S — CID 134065116

IUPAC8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(SCCN)n(C)c2n(C)c1=O
InChIInChI=1S/C10H15N5O2S/c1-13-7-6(12-9(13)18-5-4-11)8(16)15(3)10(17)14(7)2/h4-5,11H2,1-3H3
InChIKeyVJXFDVSZVXPVTO-UHFFFAOYSA-N
MW269.33 g/mol
LogP-0.98
Rot. Bonds3

About 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione

8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione (PubChem CID 134065116) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione
PubChem CID134065116
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC Name8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(SCCN)n(C)c2n(C)c1=O
InChIInChI=1S/C10H15N5O2S/c1-13-7-6(12-9(13)18-5-4-11)8(16)15(3)10(17)14(7)2/h4-5,11H2,1-3H3
InChIKeyVJXFDVSZVXPVTO-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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Related Compounds

8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841638
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841666
1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione
CID 7287653
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841761
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 131700942
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841715
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127
N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione (CID 134065116) is 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione is Cn1c(=O)c2nc(SCCN)n(C)c2n(C)c1=O.
What is the InChIKey of 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione?
The InChIKey is VJXFDVSZVXPVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-13-7-6(12-9(13)18-5-4-11)8(16)15(3)10(17)14(7)2/h4-5,11H2,1-3H3.
What are the key properties of 8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione?
8-(2-aminoethylsulfanyl)-1,3,9-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)-1,3,9-trimethylpurine-2,6-dione is sourced from PubChem (CID 134065116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).