3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde

C8H10N4O3 — CID 45033197

IUPAC3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
SMILESCN1C(=O)NC(=O)C2C1N=C(C=O)N2C
InChIInChI=1S/C8H10N4O3/c1-11-4(3-13)9-6-5(11)7(14)10-8(15)12(6)2/h3,5-6H,1-2H3,(H,10,14,15)
InChIKeyQAXYFPSJYIQULR-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.59
Rot. Bonds1

About 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde

3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde (PubChem CID 45033197) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde.

Molecular Properties

Compound Name3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
PubChem CID45033197
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
SMILESCN1C(=O)NC(=O)C2C1N=C(C=O)N2C
InChIInChI=1S/C8H10N4O3/c1-11-4(3-13)9-6-5(11)7(14)10-8(15)12(6)2/h3,5-6H,1-2H3,(H,10,14,15)
InChIKeyQAXYFPSJYIQULR-UHFFFAOYSA-N
XLogP-1.59
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde?
The IUPAC name of 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde (CID 45033197) is 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde.
What is the SMILES notation for 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde?
The canonical SMILES for 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde is CN1C(=O)NC(=O)C2C1N=C(C=O)N2C.
What is the InChIKey of 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde?
The InChIKey is QAXYFPSJYIQULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-11-4(3-13)9-6-5(11)7(14)10-8(15)12(6)2/h3,5-6H,1-2H3,(H,10,14,15).
What are the key properties of 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde?
3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde has a molecular weight of 210.19 g/mol, XLogP of -1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde is sourced from PubChem (CID 45033197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).