8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione

C18H22N4O6S — CID 146283139

IUPAC8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCCOc1ccc(OC)cc1CS(=O)(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C18H22N4O6S/c1-6-28-13-8-7-12(27-5)9-11(13)10-29(25,26)17-19-15-14(20(17)2)16(23)22(4)18(24)21(15)3/h7-9H,6,10H2,1-5H3
InChIKeyHIHGTXKHIHDVEF-UHFFFAOYSA-N
MW422.46 g/mol
LogP0.35
Rot. Bonds6

About 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione

8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 146283139) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID146283139
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCCOc1ccc(OC)cc1CS(=O)(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C18H22N4O6S/c1-6-28-13-8-7-12(27-5)9-11(13)10-29(25,26)17-19-15-14(20(17)2)16(23)22(4)18(24)21(15)3/h7-9H,6,10H2,1-5H3
InChIKeyHIHGTXKHIHDVEF-UHFFFAOYSA-N
XLogP0.35
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one
CID 166710717
4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile
CID 146282991
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
8-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3783555
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 650639
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
CID 4007494
1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
CID 172772688
N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423

Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione (CID 146283139) is 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione is CCOc1ccc(OC)cc1CS(=O)(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is HIHGTXKHIHDVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-6-28-13-8-7-12(27-5)9-11(13)10-29(25,26)17-19-15-14(20(17)2)16(23)22(4)18(24)21(15)3/h7-9H,6,10H2,1-5H3.
What are the key properties of 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 422.46 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 146283139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).