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

C22H23N4O2S+ — CID 78212612

IUPAC7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
SMILESCc1cccc(CSC2=[N+](Cc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)c1
InChIInChI=1S/C22H23N4O2S/c1-15-8-7-11-17(12-15)14-29-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)13-16-9-5-4-6-10-16/h4-12,18H,13-14H2,1-3H3/q+1
InChIKeyHTRTUNVDAKVZKR-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.10
Rot. Bonds4

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

7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione (PubChem CID 78212612) has the molecular formula C22H23N4O2S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
PubChem CID78212612
Molecular FormulaC22H23N4O2S+
Molecular Weight407.52 g/mol
Exact Mass407.15
IUPAC Name7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
SMILESCc1cccc(CSC2=[N+](Cc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)c1
InChIInChI=1S/C22H23N4O2S/c1-15-8-7-11-17(12-15)14-29-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)13-16-9-5-4-6-10-16/h4-12,18H,13-14H2,1-3H3/q+1
InChIKeyHTRTUNVDAKVZKR-UHFFFAOYSA-N
XLogP3.10
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.10
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-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78214876
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pentylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78316236
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78202703

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione (CID 78212612) is 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione is Cc1cccc(CSC2=[N+](Cc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)c1.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is HTRTUNVDAKVZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N4O2S/c1-15-8-7-11-17(12-15)14-29-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)13-16-9-5-4-6-10-16/h4-12,18H,13-14H2,1-3H3/q+1.
What are the key properties of 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione?
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 407.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78212612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).