1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid

C9H11N4O4+ — CID 76502683

IUPAC1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid
SMILESCN1C(=O)C2C(=NC(C(=O)O)=[N+]2C)N(C)C1=O
InChIInChI=1S/C9H10N4O4/c1-11-4-5(10-6(11)8(15)16)12(2)9(17)13(3)7(4)14/h4H,1-3H3/p+1
InChIKeyXKSLRUSMLSRRKB-UHFFFAOYSA-O
MW239.21 g/mol
LogP-1.58
Rot. Bonds1

About 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid

1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid (PubChem CID 76502683) has the molecular formula C9H11N4O4+ and a molecular weight of 239.21 g/mol. Its IUPAC name is 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid.

Molecular Properties

Compound Name1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid
PubChem CID76502683
Molecular FormulaC9H11N4O4+
Molecular Weight239.21 g/mol
Exact Mass239.08
IUPAC Name1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid
SMILESCN1C(=O)C2C(=NC(C(=O)O)=[N+]2C)N(C)C1=O
InChIInChI=1S/C9H10N4O4/c1-11-4-5(10-6(11)8(15)16)12(2)9(17)13(3)7(4)14/h4H,1-3H3/p+1
InChIKeyXKSLRUSMLSRRKB-UHFFFAOYSA-O
XLogP-1.58
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
CID 71650852
7-(beta-Hydroxyethyl)theophylline
CID 73160569
3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid
CID 73187981
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid?
The IUPAC name of 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid (CID 76502683) is 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid.
What is the SMILES notation for 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid?
The canonical SMILES for 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid is CN1C(=O)C2C(=NC(C(=O)O)=[N+]2C)N(C)C1=O.
What is the InChIKey of 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid?
The InChIKey is XKSLRUSMLSRRKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N4O4/c1-11-4-5(10-6(11)8(15)16)12(2)9(17)13(3)7(4)14/h4H,1-3H3/p+1.
What are the key properties of 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid?
1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid has a molecular weight of 239.21 g/mol, XLogP of -1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid is sourced from PubChem (CID 76502683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).