6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

C15H16FN5O3 — CID 18332803

IUPAC6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C15H16FN5O3/c1-23-6-7-24-14-19-12(17)11-13(20-14)21(15(22)18-11)8-9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,18,22)(H2,17,19,20)
InChIKeyJQECOPRPTRNTDU-UHFFFAOYSA-N
MW333.32 g/mol
LogP0.91
Rot. Bonds6

About 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (PubChem CID 18332803) has the molecular formula C15H16FN5O3 and a molecular weight of 333.32 g/mol. Its IUPAC name is 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
PubChem CID18332803
Molecular FormulaC15H16FN5O3
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C15H16FN5O3/c1-23-6-7-24-14-19-12(17)11-13(20-14)21(15(22)18-11)8-9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,18,22)(H2,17,19,20)
InChIKeyJQECOPRPTRNTDU-UHFFFAOYSA-N
XLogP0.91
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (CID 18332803) is 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The InChIKey is JQECOPRPTRNTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O3/c1-23-6-7-24-14-19-12(17)11-13(20-14)21(15(22)18-11)8-9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,18,22)(H2,17,19,20).
What are the key properties of 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one has a molecular weight of 333.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(4-fluorophenyl)methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is sourced from PubChem (CID 18332803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).