1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid

C9H12N4O4 — CID 142653101

IUPAC1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid
SMILESCN1C(=O)N(C)C2N=CN(C)C2(C(=O)O)C1=O
InChIInChI=1S/C9H12N4O4/c1-11-4-10-5-9(11,7(15)16)6(14)13(3)8(17)12(5)2/h4-5H,1-3H3,(H,15,16)
InChIKeyILLRZQACTVVUPY-UHFFFAOYSA-N
MW240.22 g/mol
LogP-1.37
Rot. Bonds1

About 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid

1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid (PubChem CID 142653101) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid.

Molecular Properties

Compound Name1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid
PubChem CID142653101
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid
SMILESCN1C(=O)N(C)C2N=CN(C)C2(C(=O)O)C1=O
InChIInChI=1S/C9H12N4O4/c1-11-4-10-5-9(11,7(15)16)6(14)13(3)8(17)12(5)2/h4-5H,1-3H3,(H,15,16)
InChIKeyILLRZQACTVVUPY-UHFFFAOYSA-N
XLogP-1.37
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 153407590
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid?
The IUPAC name of 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid (CID 142653101) is 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid.
What is the SMILES notation for 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid?
The canonical SMILES for 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid is CN1C(=O)N(C)C2N=CN(C)C2(C(=O)O)C1=O.
What is the InChIKey of 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid?
The InChIKey is ILLRZQACTVVUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-11-4-10-5-9(11,7(15)16)6(14)13(3)8(17)12(5)2/h4-5H,1-3H3,(H,15,16).
What are the key properties of 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid?
1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of -1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid is sourced from PubChem (CID 142653101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).