3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione

C23H22N4O3S — CID 1108953

IUPAC3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccccc1)n2CCCc1ccccc1
InChIInChI=1S/C23H22N4O3S/c1-26-20-19(21(29)25-22(26)30)27(14-8-11-16-9-4-2-5-10-16)23(24-20)31-15-18(28)17-12-6-3-7-13-17/h2-7,9-10,12-13H,8,11,14-15H2,1H3,(H,25,29,30)
InChIKeyNWAZMFIYEJDQEN-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.03
Rot. Bonds8

About 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione

3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 1108953) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID1108953
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccccc1)n2CCCc1ccccc1
InChIInChI=1S/C23H22N4O3S/c1-26-20-19(21(29)25-22(26)30)27(14-8-11-16-9-4-2-5-10-16)23(24-20)31-15-18(28)17-12-6-3-7-13-17/h2-7,9-10,12-13H,8,11,14-15H2,1H3,(H,25,29,30)
InChIKeyNWAZMFIYEJDQEN-UHFFFAOYSA-N
XLogP3.03
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione with MolForge

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Related Compounds

2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
CID 71961828
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 981765
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3117104
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 18593320
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 42476406
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione (CID 1108953) is 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccccc1)n2CCCc1ccccc1.
What is the InChIKey of 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is NWAZMFIYEJDQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-26-20-19(21(29)25-22(26)30)27(14-8-11-16-9-4-2-5-10-16)23(24-20)31-15-18(28)17-12-6-3-7-13-17/h2-7,9-10,12-13H,8,11,14-15H2,1H3,(H,25,29,30).
What are the key properties of 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione?
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 434.52 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 1108953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).