1,3,9-trimethylpurin-9-ium-2,6,8-trione

C8H9N4O3+ — CID 71650853

IUPAC1,3,9-trimethylpurin-9-ium-2,6,8-trione
SMILESCn1c(=O)c2c(n(C)c1=O)=[N+](C)C(=O)N=2
InChIInChI=1S/C8H9N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3/q+1
InChIKeyAPOHBFXDQAXBEB-UHFFFAOYSA-N
MW209.18 g/mol
LogP-3.04
Rot. Bonds

About 1,3,9-trimethylpurin-9-ium-2,6,8-trione

1,3,9-trimethylpurin-9-ium-2,6,8-trione (PubChem CID 71650853) has the molecular formula C8H9N4O3+ and a molecular weight of 209.18 g/mol. Its IUPAC name is 1,3,9-trimethylpurin-9-ium-2,6,8-trione.

Molecular Properties

Compound Name1,3,9-trimethylpurin-9-ium-2,6,8-trione
PubChem CID71650853
Molecular FormulaC8H9N4O3+
Molecular Weight209.18 g/mol
Exact Mass209.07
IUPAC Name1,3,9-trimethylpurin-9-ium-2,6,8-trione
SMILESCn1c(=O)c2c(n(C)c1=O)=[N+](C)C(=O)N=2
InChIInChI=1S/C8H9N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3/q+1
InChIKeyAPOHBFXDQAXBEB-UHFFFAOYSA-N
XLogP-3.04
TPSA76.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 5-3.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione
CID 619179
3H-Pyrimido(5,4-c)(1,2,5)oxadiazine-6,8(5H,7H)-dione, 3,3,5,7-tetramethyl-
CID 201030
3-Ethyl-3,5,7-trimethyl-3,5-dihydro-pyrimido[5,4-c][1,2,5]oxadiazine-6,8-dione
CID 3118971
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1.3.4-Trimethylxanthin
CID 89710147
Dimethylpropargylxanthine
CID 129675655
1,3,4,9-Tetramethylpurine-2,6,8-trione
CID 67546830
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Theophylline-8-thione
CID 78205811
Dimethylpropylxanthine
CID 129735825

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethylpurin-9-ium-2,6,8-trione?
The IUPAC name of 1,3,9-trimethylpurin-9-ium-2,6,8-trione (CID 71650853) is 1,3,9-trimethylpurin-9-ium-2,6,8-trione.
What is the SMILES notation for 1,3,9-trimethylpurin-9-ium-2,6,8-trione?
The canonical SMILES for 1,3,9-trimethylpurin-9-ium-2,6,8-trione is Cn1c(=O)c2c(n(C)c1=O)=[N+](C)C(=O)N=2.
What is the InChIKey of 1,3,9-trimethylpurin-9-ium-2,6,8-trione?
The InChIKey is APOHBFXDQAXBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3/q+1.
What are the key properties of 1,3,9-trimethylpurin-9-ium-2,6,8-trione?
1,3,9-trimethylpurin-9-ium-2,6,8-trione has a molecular weight of 209.18 g/mol, XLogP of -3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethylpurin-9-ium-2,6,8-trione is sourced from PubChem (CID 71650853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).