2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde

C8H9BrN4O3 — CID 45053508

IUPAC2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CC=O
InChIInChI=1S/C8H9BrN4O3/c1-12-5-4(6(15)11-8(12)16)13(2-3-14)7(9)10-5/h3-5H,2H2,1H3,(H,11,15,16)
InChIKeyPPQKDKFTMZNXLK-UHFFFAOYSA-N
MW289.09 g/mol
LogP-0.87
Rot. Bonds2

About 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde

2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde (PubChem CID 45053508) has the molecular formula C8H9BrN4O3 and a molecular weight of 289.09 g/mol. Its IUPAC name is 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde
PubChem CID45053508
Molecular FormulaC8H9BrN4O3
Molecular Weight289.09 g/mol
Exact Mass287.99
IUPAC Name2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CC=O
InChIInChI=1S/C8H9BrN4O3/c1-12-5-4(6(15)11-8(12)16)13(2-3-14)7(9)10-5/h3-5H,2H2,1H3,(H,11,15,16)
InChIKeyPPQKDKFTMZNXLK-UHFFFAOYSA-N
XLogP-0.87
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
8-Bromo-1,3-dimethyl-7-(2-oxopropyl)-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3591427
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 15765823
1-Methyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 23558449
3,9-Dimethyl-4,5-dihydropurine-2,6-dione
CID 45051986
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione
CID 67850107
7-methyl-4,5-dihydro-3H-purine-2,6-dione
CID 71304053

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde?
The IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde (CID 45053508) is 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde.
What is the SMILES notation for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde?
The canonical SMILES for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde is CN1C(=O)NC(=O)C2C1N=C(Br)N2CC=O.
What is the InChIKey of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde?
The InChIKey is PPQKDKFTMZNXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O3/c1-12-5-4(6(15)11-8(12)16)13(2-3-14)7(9)10-5/h3-5H,2H2,1H3,(H,11,15,16).
What are the key properties of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde?
2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde has a molecular weight of 289.09 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde is sourced from PubChem (CID 45053508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).