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

C17H20N4O2S — CID 646025

IUPAC3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-3-11-24-17-18-14-13(15(22)19-16(23)20(14)2)21(17)10-9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,19,22,23)
InChIKeyKQDJFASEWAFDPZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.17
Rot. Bonds6

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

3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione (PubChem CID 646025) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
PubChem CID646025
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-3-11-24-17-18-14-13(15(22)19-16(23)20(14)2)21(17)10-9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,19,22,23)
InChIKeyKQDJFASEWAFDPZ-UHFFFAOYSA-N
XLogP2.17
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione with MolForge

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Related Compounds

8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 981765
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3117104
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione (CID 646025) is 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione is CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione?
The InChIKey is KQDJFASEWAFDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-3-11-24-17-18-14-13(15(22)19-16(23)20(14)2)21(17)10-9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,19,22,23).
What are the key properties of 3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione?
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione has a molecular weight of 344.44 g/mol, XLogP of 2.17, 6 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-propylsulfanylpurine-2,6-dione is sourced from PubChem (CID 646025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).