9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one

C16H19N5O3 — CID 118704898

IUPAC9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one
SMILESCNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C16H19N5O3/c1-17-13-12-14(20-15(19-13)24-9-8-23-2)21(16(22)18-12)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,22)(H,17,19,20)
InChIKeyOSILWVXKFRDCIL-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.23
Rot. Bonds7

About 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one

9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one (PubChem CID 118704898) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one
PubChem CID118704898
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one
SMILESCNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C16H19N5O3/c1-17-13-12-14(20-15(19-13)24-9-8-23-2)21(16(22)18-12)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,22)(H,17,19,20)
InChIKeyOSILWVXKFRDCIL-UHFFFAOYSA-N
XLogP1.23
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.23
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 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one?
The IUPAC name of 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one (CID 118704898) is 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one.
What is the SMILES notation for 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one?
The canonical SMILES for 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one is CNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one?
The InChIKey is OSILWVXKFRDCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-17-13-12-14(20-15(19-13)24-9-8-23-2)21(16(22)18-12)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,22)(H,17,19,20).
What are the key properties of 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one?
9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one has a molecular weight of 329.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(2-methoxyethoxy)-6-(methylamino)-7H-purin-8-one is sourced from PubChem (CID 118704898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).