3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione

C20H18N4O2S — CID 1394945

IUPAC3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1ccccc1)n2CCc1ccccc1
InChIInChI=1S/C20H18N4O2S/c1-23-17-16(18(25)22-19(23)26)24(13-12-14-8-4-2-5-9-14)20(21-17)27-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,22,25,26)
InChIKeyPDOBLNQPGDKFTN-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.82
Rot. Bonds5

About 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione

3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione (PubChem CID 1394945) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione
PubChem CID1394945
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1ccccc1)n2CCc1ccccc1
InChIInChI=1S/C20H18N4O2S/c1-23-17-16(18(25)22-19(23)26)24(13-12-14-8-4-2-5-9-14)20(21-17)27-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,22,25,26)
InChIKeyPDOBLNQPGDKFTN-UHFFFAOYSA-N
XLogP2.82
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione (CID 1394945) is 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ccccc1)n2CCc1ccccc1.
What is the InChIKey of 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione?
The InChIKey is PDOBLNQPGDKFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-23-17-16(18(25)22-19(23)26)24(13-12-14-8-4-2-5-9-14)20(21-17)27-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,22,25,26).
What are the key properties of 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione?
3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione has a molecular weight of 378.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-phenylethyl)-8-phenylsulfanylpurine-2,6-dione is sourced from PubChem (CID 1394945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).