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

C11H16N4O5S — CID 59939552

IUPAC3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione
SMILESCOCS(=O)(=O)Cn1c(=O)n(C)c(=O)c2c1nc(C)n2C
InChIInChI=1S/C11H16N4O5S/c1-7-12-9-8(13(7)2)10(16)14(3)11(17)15(9)5-21(18,19)6-20-4/h5-6H2,1-4H3
InChIKeyAANQIDPKCNJTTJ-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.28
Rot. Bonds4

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

3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione (PubChem CID 59939552) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione
PubChem CID59939552
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione
SMILESCOCS(=O)(=O)Cn1c(=O)n(C)c(=O)c2c1nc(C)n2C
InChIInChI=1S/C11H16N4O5S/c1-7-12-9-8(13(7)2)10(16)14(3)11(17)15(9)5-21(18,19)6-20-4/h5-6H2,1-4H3
InChIKeyAANQIDPKCNJTTJ-UHFFFAOYSA-N
XLogP-1.28
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile
CID 158557686
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
CID 82465968
1-(1-aminopropan-2-yl)-3-ethyl-7,8-dimethylpurine-2,6-dione
CID 82466218
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione
CID 82466284
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
3-(2-methoxyethyl)-7,8-dimethyl-1-pyrrolidin-3-ylpurine-2,6-dione
CID 82466435
2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide
CID 89149955
7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione
CID 20562635
3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione
CID 145301426

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione?
The IUPAC name of 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione (CID 59939552) is 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione.
What is the SMILES notation for 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione?
The canonical SMILES for 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione is COCS(=O)(=O)Cn1c(=O)n(C)c(=O)c2c1nc(C)n2C.
What is the InChIKey of 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione?
The InChIKey is AANQIDPKCNJTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-7-12-9-8(13(7)2)10(16)14(3)11(17)15(9)5-21(18,19)6-20-4/h5-6H2,1-4H3.
What are the key properties of 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione?
3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione has a molecular weight of 316.34 g/mol, XLogP of -1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione is sourced from PubChem (CID 59939552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).