2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde

C6H4N4O4 — CID 54411856

IUPAC2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde
SMILESO=Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C6H4N4O4/c11-1-10-4(12)2-3(9-6(10)14)8-5(13)7-2/h1H,(H,9,14)(H2,7,8,13)
InChIKeyVURVSFDBOIPNOV-UHFFFAOYSA-N
MW196.12 g/mol
LogP-2.26
Rot. Bonds1

About 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde

2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde (PubChem CID 54411856) has the molecular formula C6H4N4O4 and a molecular weight of 196.12 g/mol. Its IUPAC name is 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde.

Molecular Properties

Compound Name2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde
PubChem CID54411856
Molecular FormulaC6H4N4O4
Molecular Weight196.12 g/mol
Exact Mass196.02
IUPAC Name2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde
SMILESO=Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C6H4N4O4/c11-1-10-4(12)2-3(9-6(10)14)8-5(13)7-2/h1H,(H,9,14)(H2,7,8,13)
InChIKeyVURVSFDBOIPNOV-UHFFFAOYSA-N
XLogP-2.26
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
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 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde?
The IUPAC name of 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde (CID 54411856) is 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde.
What is the SMILES notation for 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde?
The canonical SMILES for 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde is O=Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O.
What is the InChIKey of 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde?
The InChIKey is VURVSFDBOIPNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O4/c11-1-10-4(12)2-3(9-6(10)14)8-5(13)7-2/h1H,(H,9,14)(H2,7,8,13).
What are the key properties of 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde?
2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde has a molecular weight of 196.12 g/mol, XLogP of -2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde is sourced from PubChem (CID 54411856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).