8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C19H25N4O4S+ — CID 73338434

IUPAC8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCSC1=[N+](CC(O)COc2ccc(C)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C19H25N4O4S/c1-5-28-18-20-16-15(17(25)22(4)19(26)21(16)3)23(18)10-13(24)11-27-14-8-6-12(2)7-9-14/h6-9,13,15,24H,5,10-11H2,1-4H3/q+1
InChIKeyJXQJEBYHFLSHBI-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.16
Rot. Bonds6

About 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73338434) has the molecular formula C19H25N4O4S+ and a molecular weight of 405.50 g/mol. Its IUPAC name is 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73338434
Molecular FormulaC19H25N4O4S+
Molecular Weight405.50 g/mol
Exact Mass405.16
IUPAC Name8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCSC1=[N+](CC(O)COc2ccc(C)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C19H25N4O4S/c1-5-28-18-20-16-15(17(25)22(4)19(26)21(16)3)23(18)10-13(24)11-27-14-8-6-12(2)7-9-14/h6-9,13,15,24H,5,10-11H2,1-4H3/q+1
InChIKeyJXQJEBYHFLSHBI-UHFFFAOYSA-N
XLogP1.16
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 73453220
7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78346818
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73453182
2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
CID 74526063
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78202703
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73338434) is 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCSC1=[N+](CC(O)COc2ccc(C)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is JXQJEBYHFLSHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N4O4S/c1-5-28-18-20-16-15(17(25)22(4)19(26)21(16)3)23(18)10-13(24)11-27-14-8-6-12(2)7-9-14/h6-9,13,15,24H,5,10-11H2,1-4H3/q+1.
What are the key properties of 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 405.50 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).