3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione

C18H22N4O2S — CID 23940334

IUPAC3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione
SMILESCC(C)CCn1c(CSc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H22N4O2S/c1-12(2)9-10-22-14(11-25-13-7-5-4-6-8-13)19-16-15(22)17(23)20-18(24)21(16)3/h4-8,12H,9-11H2,1-3H3,(H,20,23,24)
InChIKeyHMEOSUNJPBASQR-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.76
Rot. Bonds6

About 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione (PubChem CID 23940334) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione
PubChem CID23940334
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione
SMILESCC(C)CCn1c(CSc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H22N4O2S/c1-12(2)9-10-22-14(11-25-13-7-5-4-6-8-13)19-16-15(22)17(23)20-18(24)21(16)3/h4-8,12H,9-11H2,1-3H3,(H,20,23,24)
InChIKeyHMEOSUNJPBASQR-UHFFFAOYSA-N
XLogP2.76
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3107836
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3876209
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
CID 700098
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione
CID 66754475
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 981765

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione (CID 23940334) is 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione is CC(C)CCn1c(CSc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione?
The InChIKey is HMEOSUNJPBASQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12(2)9-10-22-14(11-25-13-7-5-4-6-8-13)19-16-15(22)17(23)20-18(24)21(16)3/h4-8,12H,9-11H2,1-3H3,(H,20,23,24).
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione is sourced from PubChem (CID 23940334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).