6-prop-2-enoxy-7H-purine

C8H8N4O — CID 3816971

IUPAC6-prop-2-enoxy-7H-purine
SMILESC=CCOc1ncnc2nc[nH]c12
InChIInChI=1S/C8H8N4O/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12)
InChIKeyKQTMKEHKXBCEMK-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.92
Rot. Bonds3

About 6-prop-2-enoxy-7H-purine

6-prop-2-enoxy-7H-purine (PubChem CID 3816971) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 6-prop-2-enoxy-7H-purine.

Molecular Properties

Compound Name6-prop-2-enoxy-7H-purine
PubChem CID3816971
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name6-prop-2-enoxy-7H-purine
SMILESC=CCOc1ncnc2nc[nH]c12
InChIInChI=1S/C8H8N4O/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12)
InChIKeyKQTMKEHKXBCEMK-UHFFFAOYSA-N
XLogP0.92
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoxy-7H-purine?
The IUPAC name of 6-prop-2-enoxy-7H-purine (CID 3816971) is 6-prop-2-enoxy-7H-purine.
What is the SMILES notation for 6-prop-2-enoxy-7H-purine?
The canonical SMILES for 6-prop-2-enoxy-7H-purine is C=CCOc1ncnc2nc[nH]c12.
What is the InChIKey of 6-prop-2-enoxy-7H-purine?
The InChIKey is KQTMKEHKXBCEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12).
What are the key properties of 6-prop-2-enoxy-7H-purine?
6-prop-2-enoxy-7H-purine has a molecular weight of 176.18 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoxy-7H-purine is sourced from PubChem (CID 3816971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).