5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one

C17H18IN3O3 — CID 155229909

IUPAC5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(O)CCCOc1ccccc1-n1cc(I)c2nc[nH]c(=O)c21
InChIInChI=1S/C17H18IN3O3/c1-11(22)5-4-8-24-14-7-3-2-6-13(14)21-9-12(18)15-16(21)17(23)20-10-19-15/h2-3,6-7,9-11,22H,4-5,8H2,1H3,(H,19,20,23)
InChIKeyJANKZGVFPIOLAA-UHFFFAOYSA-N
MW439.25 g/mol
LogP2.86
Rot. Bonds6

About 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one

5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155229909) has the molecular formula C17H18IN3O3 and a molecular weight of 439.25 g/mol. Its IUPAC name is 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155229909
Molecular FormulaC17H18IN3O3
Molecular Weight439.25 g/mol
Exact Mass439.04
IUPAC Name5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(O)CCCOc1ccccc1-n1cc(I)c2nc[nH]c(=O)c21
InChIInChI=1S/C17H18IN3O3/c1-11(22)5-4-8-24-14-7-3-2-6-13(14)21-9-12(18)15-16(21)17(23)20-10-19-15/h2-3,6-7,9-11,22H,4-5,8H2,1H3,(H,19,20,23)
InChIKeyJANKZGVFPIOLAA-UHFFFAOYSA-N
XLogP2.86
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155229909) is 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one is CC(O)CCCOc1ccccc1-n1cc(I)c2nc[nH]c(=O)c21.
What is the InChIKey of 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JANKZGVFPIOLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O3/c1-11(22)5-4-8-24-14-7-3-2-6-13(14)21-9-12(18)15-16(21)17(23)20-10-19-15/h2-3,6-7,9-11,22H,4-5,8H2,1H3,(H,19,20,23).
What are the key properties of 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one?
5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 439.25 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxypentoxy)phenyl]-7-iodo-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155229909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).