8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione

C23H24ClN4O2S+ — CID 78350895

IUPAC8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(SCc3ccccc3Cl)=[N+]2CCCc2ccccc2)N(C)C1=O
InChIInChI=1S/C23H24ClN4O2S/c1-26-20-19(21(29)27(2)23(26)30)28(14-8-11-16-9-4-3-5-10-16)22(25-20)31-15-17-12-6-7-13-18(17)24/h3-7,9-10,12-13,19H,8,11,14-15H2,1-2H3/q+1
InChIKeyLNWCYPXXRGXFOZ-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.88
Rot. Bonds6

About 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione

8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78350895) has the molecular formula C23H24ClN4O2S+ and a molecular weight of 455.99 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID78350895
Molecular FormulaC23H24ClN4O2S+
Molecular Weight455.99 g/mol
Exact Mass455.13
IUPAC Name8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(SCc3ccccc3Cl)=[N+]2CCCc2ccccc2)N(C)C1=O
InChIInChI=1S/C23H24ClN4O2S/c1-26-20-19(21(29)27(2)23(26)30)28(14-8-11-16-9-4-3-5-10-16)22(25-20)31-15-17-12-6-7-13-18(17)24/h3-7,9-10,12-13,19H,8,11,14-15H2,1-2H3/q+1
InChIKeyLNWCYPXXRGXFOZ-UHFFFAOYSA-N
XLogP3.88
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pentylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78316236
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78202703
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide
CID 78304276
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione (CID 78350895) is 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(SCc3ccccc3Cl)=[N+]2CCCc2ccccc2)N(C)C1=O.
What is the InChIKey of 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is LNWCYPXXRGXFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN4O2S/c1-26-20-19(21(29)27(2)23(26)30)28(14-8-11-16-9-4-3-5-10-16)22(25-20)31-15-17-12-6-7-13-18(17)24/h3-7,9-10,12-13,19H,8,11,14-15H2,1-2H3/q+1.
What are the key properties of 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione?
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 455.99 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78350895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).