3-purin-9-ylprop-2-enal

C8H6N4O — CID 57265796

IUPAC3-purin-9-ylprop-2-enal
SMILESO=CC=Cn1cnc2cncnc21
InChIInChI=1S/C8H6N4O/c13-3-1-2-12-6-11-7-4-9-5-10-8(7)12/h1-6H
InChIKeyZGUAPYVQRZPXRE-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.50
Rot. Bonds2

About 3-purin-9-ylprop-2-enal

3-purin-9-ylprop-2-enal (PubChem CID 57265796) has the molecular formula C8H6N4O and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-purin-9-ylprop-2-enal.

Molecular Properties

Compound Name3-purin-9-ylprop-2-enal
PubChem CID57265796
Molecular FormulaC8H6N4O
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Name3-purin-9-ylprop-2-enal
SMILESO=CC=Cn1cnc2cncnc21
InChIInChI=1S/C8H6N4O/c13-3-1-2-12-6-11-7-4-9-5-10-8(7)12/h1-6H
InChIKeyZGUAPYVQRZPXRE-UHFFFAOYSA-N
XLogP0.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-purin-9-ylprop-2-enal?
The IUPAC name of 3-purin-9-ylprop-2-enal (CID 57265796) is 3-purin-9-ylprop-2-enal.
What is the SMILES notation for 3-purin-9-ylprop-2-enal?
The canonical SMILES for 3-purin-9-ylprop-2-enal is O=CC=Cn1cnc2cncnc21.
What is the InChIKey of 3-purin-9-ylprop-2-enal?
The InChIKey is ZGUAPYVQRZPXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O/c13-3-1-2-12-6-11-7-4-9-5-10-8(7)12/h1-6H.
What are the key properties of 3-purin-9-ylprop-2-enal?
3-purin-9-ylprop-2-enal has a molecular weight of 174.16 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-purin-9-ylprop-2-enal is sourced from PubChem (CID 57265796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).