7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C16H19N4O2S+ — CID 78207906

IUPAC7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCSC1=[N+](Cc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H19N4O2S/c1-4-23-15-17-13-12(14(21)19(3)16(22)18(13)2)20(15)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/q+1
InChIKeyNTWIYNDNPHLMRF-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.61
Rot. Bonds3

About 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78207906) has the molecular formula C16H19N4O2S+ and a molecular weight of 331.42 g/mol. Its IUPAC name is 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78207906
Molecular FormulaC16H19N4O2S+
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCSC1=[N+](Cc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H19N4O2S/c1-4-23-15-17-13-12(14(21)19(3)16(22)18(13)2)20(15)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/q+1
InChIKeyNTWIYNDNPHLMRF-UHFFFAOYSA-N
XLogP1.61
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

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
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
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
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-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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78207906) is 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCSC1=[N+](Cc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is NTWIYNDNPHLMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O2S/c1-4-23-15-17-13-12(14(21)19(3)16(22)18(13)2)20(15)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/q+1.
What are the key properties of 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 331.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78207906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).