8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione

C19H25N4O2S+ — CID 78212941

IUPAC8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CC[N+]1=C(SCc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H25N4O2S/c1-13(2)10-11-23-15-16(21(3)19(25)22(4)17(15)24)20-18(23)26-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/q+1
InChIKeyZLBBYAIRIPVJSD-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.64
Rot. Bonds5

About 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione

8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78212941) has the molecular formula C19H25N4O2S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
PubChem CID78212941
Molecular FormulaC19H25N4O2S+
Molecular Weight373.50 g/mol
Exact Mass373.17
IUPAC Name8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CC[N+]1=C(SCc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H25N4O2S/c1-13(2)10-11-23-15-16(21(3)19(25)22(4)17(15)24)20-18(23)26-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/q+1
InChIKeyZLBBYAIRIPVJSD-UHFFFAOYSA-N
XLogP2.64
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.64
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-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
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-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione
CID 78333660
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78295938

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione (CID 78212941) is 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione is CC(C)CC[N+]1=C(SCc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is ZLBBYAIRIPVJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N4O2S/c1-13(2)10-11-23-15-16(21(3)19(25)22(4)17(15)24)20-18(23)26-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/q+1.
What are the key properties of 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 373.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78212941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).