2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate

C15H15N5O4 — CID 135506856

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate
SMILESNc1nc2c(ncn2COCCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H15N5O4/c16-15-18-12-11(13(21)19-15)17-8-20(12)9-23-6-7-24-14(22)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H3,16,18,19,21)
InChIKeyXAZMDVUJLSYFIQ-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.53
Rot. Bonds6

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate (PubChem CID 135506856) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate
PubChem CID135506856
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate
SMILESNc1nc2c(ncn2COCCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H15N5O4/c16-15-18-12-11(13(21)19-15)17-8-20(12)9-23-6-7-24-14(22)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H3,16,18,19,21)
InChIKeyXAZMDVUJLSYFIQ-UHFFFAOYSA-N
XLogP0.53
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate (CID 135506856) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate is Nc1nc2c(ncn2COCCOC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate?
The InChIKey is XAZMDVUJLSYFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c16-15-18-12-11(13(21)19-15)17-8-20(12)9-23-6-7-24-14(22)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H3,16,18,19,21).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate has a molecular weight of 329.32 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate is sourced from PubChem (CID 135506856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).