4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol

C18H12N4O2 — CID 58956251

IUPAC4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol
SMILESC#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(O)cc3)c2n1
InChIInChI=1S/C18H12N4O2/c1-2-15-20-16(14-4-3-9-24-14)17-18(21-15)22(11-19-17)10-12-5-7-13(23)8-6-12/h1,3-9,11,23H,10H2
InChIKeyMVNYHWPHLCWOLI-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.82
Rot. Bonds3

About 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol

4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol (PubChem CID 58956251) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol
PubChem CID58956251
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Name4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol
SMILESC#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(O)cc3)c2n1
InChIInChI=1S/C18H12N4O2/c1-2-15-20-16(14-4-3-9-24-14)17-18(21-15)22(11-19-17)10-12-5-7-13(23)8-6-12/h1,3-9,11,23H,10H2
InChIKeyMVNYHWPHLCWOLI-UHFFFAOYSA-N
XLogP2.82
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol?
The IUPAC name of 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol (CID 58956251) is 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol.
What is the SMILES notation for 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol?
The canonical SMILES for 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol is C#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(O)cc3)c2n1.
What is the InChIKey of 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol?
The InChIKey is MVNYHWPHLCWOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2/c1-2-15-20-16(14-4-3-9-24-14)17-18(21-15)22(11-19-17)10-12-5-7-13(23)8-6-12/h1,3-9,11,23H,10H2.
What are the key properties of 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol?
4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol has a molecular weight of 316.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethynyl-6-(furan-2-yl)purin-9-yl]methyl]phenol is sourced from PubChem (CID 58956251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).