1-(7H-purin-8-yl)prop-2-en-1-ol

C8H8N4O — CID 66692532

IUPAC1-(7H-purin-8-yl)prop-2-en-1-ol
SMILESC=CC(O)c1nc2ncncc2[nH]1
InChIInChI=1S/C8H8N4O/c1-2-6(13)8-11-5-3-9-4-10-7(5)12-8/h2-4,6,13H,1H2,(H,9,10,11,12)
InChIKeyREJIAPQGMNVKMU-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.57
Rot. Bonds2

About 1-(7H-purin-8-yl)prop-2-en-1-ol

1-(7H-purin-8-yl)prop-2-en-1-ol (PubChem CID 66692532) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(7H-purin-8-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(7H-purin-8-yl)prop-2-en-1-ol
PubChem CID66692532
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name1-(7H-purin-8-yl)prop-2-en-1-ol
SMILESC=CC(O)c1nc2ncncc2[nH]1
InChIInChI=1S/C8H8N4O/c1-2-6(13)8-11-5-3-9-4-10-7(5)12-8/h2-4,6,13H,1H2,(H,9,10,11,12)
InChIKeyREJIAPQGMNVKMU-UHFFFAOYSA-N
XLogP0.57
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(7H-purin-8-yl)prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7H-purin-8-yl)prop-2-en-1-ol?
The IUPAC name of 1-(7H-purin-8-yl)prop-2-en-1-ol (CID 66692532) is 1-(7H-purin-8-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(7H-purin-8-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(7H-purin-8-yl)prop-2-en-1-ol is C=CC(O)c1nc2ncncc2[nH]1.
What is the InChIKey of 1-(7H-purin-8-yl)prop-2-en-1-ol?
The InChIKey is REJIAPQGMNVKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-2-6(13)8-11-5-3-9-4-10-7(5)12-8/h2-4,6,13H,1H2,(H,9,10,11,12).
What are the key properties of 1-(7H-purin-8-yl)prop-2-en-1-ol?
1-(7H-purin-8-yl)prop-2-en-1-ol has a molecular weight of 176.18 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-purin-8-yl)prop-2-en-1-ol is sourced from PubChem (CID 66692532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).