4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol

C19H14N4O2 — CID 58956248

IUPAC4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol
SMILESCC#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(O)cc3)c2n1
InChIInChI=1S/C19H14N4O2/c1-2-4-16-21-17(15-5-3-10-25-15)18-19(22-16)23(12-20-18)11-13-6-8-14(24)9-7-13/h3,5-10,12,24H,11H2,1H3
InChIKeyMPZNHGWTWOJMMX-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.21
Rot. Bonds3

About 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol

4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol (PubChem CID 58956248) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol
PubChem CID58956248
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol
SMILESCC#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(O)cc3)c2n1
InChIInChI=1S/C19H14N4O2/c1-2-4-16-21-17(15-5-3-10-25-15)18-19(22-16)23(12-20-18)11-13-6-8-14(24)9-7-13/h3,5-10,12,24H,11H2,1H3
InChIKeyMPZNHGWTWOJMMX-UHFFFAOYSA-N
XLogP3.21
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.21
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-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol?
The IUPAC name of 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol (CID 58956248) is 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol is CC#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(O)cc3)c2n1.
What is the InChIKey of 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol?
The InChIKey is MPZNHGWTWOJMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c1-2-4-16-21-17(15-5-3-10-25-15)18-19(22-16)23(12-20-18)11-13-6-8-14(24)9-7-13/h3,5-10,12,24H,11H2,1H3.
What are the key properties of 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol?
4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol has a molecular weight of 330.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol is sourced from PubChem (CID 58956248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).