8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine

C17H12N4O2 — CID 88705211

IUPAC8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine
SMILESC#CCOc1ccc(OCC#C)c(-c2nc3ncncc3[nH]2)c1
InChIInChI=1S/C17H12N4O2/c1-3-7-22-12-5-6-15(23-8-4-2)13(9-12)16-20-14-10-18-11-19-17(14)21-16/h1-2,5-6,9-11H,7-8H2,(H,18,19,20,21)
InChIKeyRBMHQRGXBZFYFY-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.04
Rot. Bonds5

About 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine

8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine (PubChem CID 88705211) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine.

Molecular Properties

Compound Name8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine
PubChem CID88705211
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine
SMILESC#CCOc1ccc(OCC#C)c(-c2nc3ncncc3[nH]2)c1
InChIInChI=1S/C17H12N4O2/c1-3-7-22-12-5-6-15(23-8-4-2)13(9-12)16-20-14-10-18-11-19-17(14)21-16/h1-2,5-6,9-11H,7-8H2,(H,18,19,20,21)
InChIKeyRBMHQRGXBZFYFY-UHFFFAOYSA-N
XLogP2.04
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine?
The IUPAC name of 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine (CID 88705211) is 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine.
What is the SMILES notation for 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine?
The canonical SMILES for 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine is C#CCOc1ccc(OCC#C)c(-c2nc3ncncc3[nH]2)c1.
What is the InChIKey of 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine?
The InChIKey is RBMHQRGXBZFYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-3-7-22-12-5-6-15(23-8-4-2)13(9-12)16-20-14-10-18-11-19-17(14)21-16/h1-2,5-6,9-11H,7-8H2,(H,18,19,20,21).
What are the key properties of 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine?
8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine has a molecular weight of 304.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,5-bis(prop-2-ynoxy)phenyl]-7H-purine is sourced from PubChem (CID 88705211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).