2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C10H13N5O3S — CID 567556

IUPAC2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(N)=O)n2C)n(C)c1=O
InChIInChI=1S/C10H13N5O3S/c1-13-6-7(12-9(13)19-4-5(11)16)14(2)10(18)15(3)8(6)17/h4H2,1-3H3,(H2,11,16)
InChIKeyOIFLXPXGEYVMCL-UHFFFAOYSA-N
MW283.31 g/mol
LogP-1.45
Rot. Bonds3

About 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 567556) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound Name2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID567556
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(N)=O)n2C)n(C)c1=O
InChIInChI=1S/C10H13N5O3S/c1-13-6-7(12-9(13)19-4-5(11)16)14(2)10(18)15(3)8(6)17/h4H2,1-3H3,(H2,11,16)
InChIKeyOIFLXPXGEYVMCL-UHFFFAOYSA-N
XLogP-1.45
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 131700942
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
CID 3186620
8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 44724070
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 567556) is 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is Cn1c(=O)c2c(nc(SCC(N)=O)n2C)n(C)c1=O.
What is the InChIKey of 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is OIFLXPXGEYVMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3S/c1-13-6-7(12-9(13)19-4-5(11)16)14(2)10(18)15(3)8(6)17/h4H2,1-3H3,(H2,11,16).
What are the key properties of 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 283.31 g/mol, XLogP of -1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 567556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).