1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde

C9H12N4O3 — CID 138981866

IUPAC1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
SMILESCN1C(=O)C2N=C(C=O)N(C)C2N(C)C1=O
InChIInChI=1S/C9H12N4O3/c1-11-5(4-14)10-6-7(11)12(2)9(16)13(3)8(6)15/h4,6-7H,1-3H3
InChIKeyNPSXIFVUCJOQLO-UHFFFAOYSA-N
MW224.22 g/mol
LogP-1.25
Rot. Bonds1

About 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde

1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde (PubChem CID 138981866) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde.

Molecular Properties

Compound Name1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
PubChem CID138981866
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
SMILESCN1C(=O)C2N=C(C=O)N(C)C2N(C)C1=O
InChIInChI=1S/C9H12N4O3/c1-11-5(4-14)10-6-7(11)12(2)9(16)13(3)8(6)15/h4,6-7H,1-3H3
InChIKeyNPSXIFVUCJOQLO-UHFFFAOYSA-N
XLogP-1.25
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
1,3,7-Trimethyl-4,5-dihydropurine-2,6-dione;hydroiodide
CID 24196460
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1,3,7-Tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
CID 45038534
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
1,3-Dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
CID 129289588
1,3-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 141881480
Ethane;7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 145541339
1,3,7-Tri(propan-2-yl)-4,5-dihydropurine-2,6-dione
CID 149503212
4-(dimethylamino)-1,3,7-trimethyl-5H-purine-2,6-dione
CID 150948037

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde?
The IUPAC name of 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde (CID 138981866) is 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde.
What is the SMILES notation for 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde?
The canonical SMILES for 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde is CN1C(=O)C2N=C(C=O)N(C)C2N(C)C1=O.
What is the InChIKey of 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde?
The InChIKey is NPSXIFVUCJOQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-11-5(4-14)10-6-7(11)12(2)9(16)13(3)8(6)15/h4,6-7H,1-3H3.
What are the key properties of 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde?
1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde has a molecular weight of 224.22 g/mol, XLogP of -1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde is sourced from PubChem (CID 138981866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).