8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione

C21H18Cl2N4O2S2 — CID 44967677

IUPAC8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1ccc(Cl)cc1)n2CCCSc1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N4O2S2/c1-26-18-17(19(28)25-20(26)29)27(11-2-12-30-15-7-3-13(22)4-8-15)21(24-18)31-16-9-5-14(23)6-10-16/h3-10H,2,11-12H2,1H3,(H,25,28,29)
InChIKeyVMMMXJSEPJEVCX-UHFFFAOYSA-N
MW493.44 g/mol
LogP5.06
Rot. Bonds7

About 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione

8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione (PubChem CID 44967677) has the molecular formula C21H18Cl2N4O2S2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione
PubChem CID44967677
Molecular FormulaC21H18Cl2N4O2S2
Molecular Weight493.44 g/mol
Exact Mass492.02
IUPAC Name8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1ccc(Cl)cc1)n2CCCSc1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N4O2S2/c1-26-18-17(19(28)25-20(26)29)27(11-2-12-30-15-7-3-13(22)4-8-15)21(24-18)31-16-9-5-14(23)6-10-16/h3-10H,2,11-12H2,1H3,(H,25,28,29)
InChIKeyVMMMXJSEPJEVCX-UHFFFAOYSA-N
XLogP5.06
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione
CID 16619025
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
CID 1107648
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
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione (CID 44967677) is 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ccc(Cl)cc1)n2CCCSc1ccc(Cl)cc1.
What is the InChIKey of 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione?
The InChIKey is VMMMXJSEPJEVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S2/c1-26-18-17(19(28)25-20(26)29)27(11-2-12-30-15-7-3-13(22)4-8-15)21(24-18)31-16-9-5-14(23)6-10-16/h3-10H,2,11-12H2,1H3,(H,25,28,29).
What are the key properties of 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione?
8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione has a molecular weight of 493.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 44967677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).