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

C16H11IN4O2 — CID 58956236

IUPAC4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol
SMILESOc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1
InChIInChI=1S/C16H11IN4O2/c17-16-19-13(12-2-1-7-23-12)14-15(20-16)21(9-18-14)8-10-3-5-11(22)6-4-10/h1-7,9,22H,8H2
InChIKeyFMDWHQSHZWOJEB-UHFFFAOYSA-N
MW418.19 g/mol
LogP3.44
Rot. Bonds3

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

4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol (PubChem CID 58956236) has the molecular formula C16H11IN4O2 and a molecular weight of 418.19 g/mol. Its IUPAC name is 4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol
PubChem CID58956236
Molecular FormulaC16H11IN4O2
Molecular Weight418.19 g/mol
Exact Mass417.99
IUPAC Name4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol
SMILESOc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1
InChIInChI=1S/C16H11IN4O2/c17-16-19-13(12-2-1-7-23-12)14-15(20-16)21(9-18-14)8-10-3-5-11(22)6-4-10/h1-7,9,22H,8H2
InChIKeyFMDWHQSHZWOJEB-UHFFFAOYSA-N
XLogP3.44
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.19
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol?
The IUPAC name of 4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol (CID 58956236) is 4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol is Oc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1.
What is the InChIKey of 4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol?
The InChIKey is FMDWHQSHZWOJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN4O2/c17-16-19-13(12-2-1-7-23-12)14-15(20-16)21(9-18-14)8-10-3-5-11(22)6-4-10/h1-7,9,22H,8H2.
What are the key properties of 4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol?
4-[[6-(furan-2-yl)-2-iodopurin-9-yl]methyl]phenol has a molecular weight of 418.19 g/mol, XLogP of 3.44, 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-iodopurin-9-yl]methyl]phenol is sourced from PubChem (CID 58956236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).