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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Related Compounds

CID 91908712
CID 91908712
CID 91908632
CID 91908632
CID 91908729
CID 91908729
CID 53131627
CID 53131627
CID 53131687
CID 53131687
CID 88004908
CID 88004908
CID 154566816
CID 154566816
CID 49673310
CID 49673310
CID 49673509
CID 49673509
CID 49673911
CID 49673911
CID 135386695
CID 135386695
CID 136427080
CID 136427080

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).