1,3,9-trimethyl-5H-purin-9-ium-2,6-dione

C8H11N4O2+ — CID 71302017

IUPAC1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2N=C[N+](C)=C2N(C)C1=O
InChIInChI=1S/C8H11N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4-5H,1-3H3/q+1
InChIKeyHJDLIJIRMIGJPG-UHFFFAOYSA-N
MW195.20 g/mol
LogP-1.04
Rot. Bonds

About 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione

1,3,9-trimethyl-5H-purin-9-ium-2,6-dione (PubChem CID 71302017) has the molecular formula C8H11N4O2+ and a molecular weight of 195.20 g/mol. Its IUPAC name is 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
PubChem CID71302017
Molecular FormulaC8H11N4O2+
Molecular Weight195.20 g/mol
Exact Mass195.09
IUPAC Name1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2N=C[N+](C)=C2N(C)C1=O
InChIInChI=1S/C8H11N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4-5H,1-3H3/q+1
InChIKeyHJDLIJIRMIGJPG-UHFFFAOYSA-N
XLogP-1.04
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
3-Isobutyl-5-methylxanthine
CID 129777890
1,3,5-Trimethylxanthine
CID 132276782

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione?
The IUPAC name of 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione (CID 71302017) is 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione.
What is the SMILES notation for 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione?
The canonical SMILES for 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione is CN1C(=O)C2N=C[N+](C)=C2N(C)C1=O.
What is the InChIKey of 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione?
The InChIKey is HJDLIJIRMIGJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4-5H,1-3H3/q+1.
What are the key properties of 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione?
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione has a molecular weight of 195.20 g/mol, XLogP of -1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethyl-5H-purin-9-ium-2,6-dione is sourced from PubChem (CID 71302017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).