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

C17H20ClN4O3S+ — CID 78202703

IUPAC7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(SCCCO)=[N+]2Cc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C17H20ClN4O3S/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)26-9-5-8-23)10-11-6-3-4-7-12(11)18/h3-4,6-7,13,23H,5,8-10H2,1-2H3/q+1
InChIKeyFCMIRGZWOSBDKD-UHFFFAOYSA-N
MW395.89 g/mol
LogP1.63
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78202703) has the molecular formula C17H20ClN4O3S+ and a molecular weight of 395.89 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78202703
Molecular FormulaC17H20ClN4O3S+
Molecular Weight395.89 g/mol
Exact Mass395.09
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(SCCCO)=[N+]2Cc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C17H20ClN4O3S/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)26-9-5-8-23)10-11-6-3-4-7-12(11)18/h3-4,6-7,13,23H,5,8-10H2,1-2H3/q+1
InChIKeyFCMIRGZWOSBDKD-UHFFFAOYSA-N
XLogP1.63
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pentylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78316236
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
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 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78202703) is 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(SCCCO)=[N+]2Cc2ccccc2Cl)N(C)C1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is FCMIRGZWOSBDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN4O3S/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)26-9-5-8-23)10-11-6-3-4-7-12(11)18/h3-4,6-7,13,23H,5,8-10H2,1-2H3/q+1.
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 395.89 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78202703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).