7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione

C19H27N6O3+ — CID 73338266

IUPAC7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(C)=O)C(=O)N2C
InChIInChI=1S/C19H27N6O3/c1-7-8-9-23-15-16(20-18(23)25-14(5)12(3)13(4)21-25)22(6)19(28)24(17(15)27)10-11(2)26/h15H,7-10H2,1-6H3/q+1
InChIKeyIJXUZFZGLJPJKL-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.09
Rot. Bonds5

About 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione

7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 73338266) has the molecular formula C19H27N6O3+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
PubChem CID73338266
Molecular FormulaC19H27N6O3+
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(C)=O)C(=O)N2C
InChIInChI=1S/C19H27N6O3/c1-7-8-9-23-15-16(20-18(23)25-14(5)12(3)13(4)21-25)22(6)19(28)24(17(15)27)10-11(2)26/h15H,7-10H2,1-6H3/q+1
InChIKeyIJXUZFZGLJPJKL-UHFFFAOYSA-N
XLogP1.09
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (CID 73338266) is 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is CCCC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(C)=O)C(=O)N2C.
What is the InChIKey of 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is IJXUZFZGLJPJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N6O3/c1-7-8-9-23-15-16(20-18(23)25-14(5)12(3)13(4)21-25)22(6)19(28)24(17(15)27)10-11(2)26/h15H,7-10H2,1-6H3/q+1.
What are the key properties of 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 387.46 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).