2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde

C9H11N4O3+ — CID 72732235

IUPAC2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
SMILESCN1C(=O)C2C(=NC=[N+]2CC=O)N(C)C1=O
InChIInChI=1S/C9H11N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-6H,3H2,1-2H3/q+1
InChIKeyURPNPCFZXVCHJF-UHFFFAOYSA-N
MW223.21 g/mol
LogP-1.47
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde (PubChem CID 72732235) has the molecular formula C9H11N4O3+ and a molecular weight of 223.21 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
PubChem CID72732235
Molecular FormulaC9H11N4O3+
Molecular Weight223.21 g/mol
Exact Mass223.08
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
SMILESCN1C(=O)C2C(=NC=[N+]2CC=O)N(C)C1=O
InChIInChI=1S/C9H11N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-6H,3H2,1-2H3/q+1
InChIKeyURPNPCFZXVCHJF-UHFFFAOYSA-N
XLogP-1.47
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
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
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde (CID 72732235) is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde is CN1C(=O)C2C(=NC=[N+]2CC=O)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde?
The InChIKey is URPNPCFZXVCHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-6H,3H2,1-2H3/q+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde?
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde has a molecular weight of 223.21 g/mol, XLogP of -1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde is sourced from PubChem (CID 72732235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).