3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione

C21H20N4O2S2 — CID 82018448

IUPAC3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1ccccc1)n2CCCSc1ccccc1
InChIInChI=1S/C21H20N4O2S2/c1-24-18-17(19(26)23-20(24)27)25(13-8-14-28-15-9-4-2-5-10-15)21(22-18)29-16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H,23,26,27)
InChIKeyWCVKRTOKWGCLEY-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.76
Rot. Bonds7

About 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione

3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione (PubChem CID 82018448) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
PubChem CID82018448
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1ccccc1)n2CCCSc1ccccc1
InChIInChI=1S/C21H20N4O2S2/c1-24-18-17(19(26)23-20(24)27)25(13-8-14-28-15-9-4-2-5-10-15)21(22-18)29-16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H,23,26,27)
InChIKeyWCVKRTOKWGCLEY-UHFFFAOYSA-N
XLogP3.76
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 44967677
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione
CID 16619025
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
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
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione (CID 82018448) is 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ccccc1)n2CCCSc1ccccc1.
What is the InChIKey of 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione?
The InChIKey is WCVKRTOKWGCLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-24-18-17(19(26)23-20(24)27)25(13-8-14-28-15-9-4-2-5-10-15)21(22-18)29-16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H,23,26,27).
What are the key properties of 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione?
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione has a molecular weight of 424.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione is sourced from PubChem (CID 82018448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).