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

C17H20ClN4O2S+ — CID 78304063

IUPAC7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCCCSC1=[N+](Cc2ccccc2Cl)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H20ClN4O2S/c1-4-9-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-7-5-6-8-12(11)18/h5-8,13H,4,9-10H2,1-3H3/q+1
InChIKeyIMFFIMPFTMOIAI-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.66
Rot. Bonds4

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

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione (PubChem CID 78304063) has the molecular formula C17H20ClN4O2S+ and a molecular weight of 379.89 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
PubChem CID78304063
Molecular FormulaC17H20ClN4O2S+
Molecular Weight379.89 g/mol
Exact Mass379.10
IUPAC Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCCCSC1=[N+](Cc2ccccc2Cl)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H20ClN4O2S/c1-4-9-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-7-5-6-8-12(11)18/h5-8,13H,4,9-10H2,1-3H3/q+1
InChIKeyIMFFIMPFTMOIAI-UHFFFAOYSA-N
XLogP2.66
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78202703
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
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
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78357519

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione (CID 78304063) is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione is CCCSC1=[N+](Cc2ccccc2Cl)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione?
The InChIKey is IMFFIMPFTMOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN4O2S/c1-4-9-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-7-5-6-8-12(11)18/h5-8,13H,4,9-10H2,1-3H3/q+1.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione?
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione has a molecular weight of 379.89 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78304063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).