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

C12H19N4O3S+ — CID 74526119

IUPAC7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(SCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H19N4O3S/c1-5-16-8-9(13-11(16)20-6-7(2)17)14(3)12(19)15(4)10(8)18/h7-8,17H,5-6H2,1-4H3/q+1
InChIKeyABFHVCMUNBIRJS-UHFFFAOYSA-N
MW299.38 g/mol
LogP-0.21
Rot. Bonds3

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

7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74526119) has the molecular formula C12H19N4O3S+ and a molecular weight of 299.38 g/mol. Its IUPAC name is 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74526119
Molecular FormulaC12H19N4O3S+
Molecular Weight299.38 g/mol
Exact Mass299.12
IUPAC Name7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(SCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H19N4O3S/c1-5-16-8-9(13-11(16)20-6-7(2)17)14(3)12(19)15(4)10(8)18/h7-8,17H,5-6H2,1-4H3/q+1
InChIKeyABFHVCMUNBIRJS-UHFFFAOYSA-N
XLogP-0.21
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
7-ethyl-8-(2-hydroxyethylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526118
7-ethyl-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526120
7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 74526121
2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide
CID 75269953
3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile
CID 75608940
2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile
CID 75608941
2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide
CID 78202175
2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
CID 78204381
methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 78204487
8-(2-Hydroxypropylsulfanyl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 78205935
2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
CID 78206146

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74526119) is 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC[N+]1=C(SCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is ABFHVCMUNBIRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4O3S/c1-5-16-8-9(13-11(16)20-6-7(2)17)14(3)12(19)15(4)10(8)18/h7-8,17H,5-6H2,1-4H3/q+1.
What are the key properties of 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 299.38 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74526119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).