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

C17H17N5O5 — CID 137219803

IUPAC2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate
SMILESCC(=O)Nc1nc2c(ncn2COCCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H17N5O5/c1-11(23)19-17-20-14-13(15(24)21-17)18-9-22(14)10-26-7-8-27-16(25)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H2,19,20,21,23,24)
InChIKeyDSOFZBWWLLRALZ-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.91
Rot. Bonds7

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

2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate (PubChem CID 137219803) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate
PubChem CID137219803
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate
SMILESCC(=O)Nc1nc2c(ncn2COCCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H17N5O5/c1-11(23)19-17-20-14-13(15(24)21-17)18-9-22(14)10-26-7-8-27-16(25)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H2,19,20,21,23,24)
InChIKeyDSOFZBWWLLRALZ-UHFFFAOYSA-N
XLogP0.91
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Caffeine benzoate
CID 64120
Sodium caffeine benzoate
CID 23669229
Diisobutylaminobenzoyloxypropyl Theophylline
CID 11971452
AC1Nanky
CID 135506856
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116265
Methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 2999331
N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
CID 135467921
benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 135908425
methyl 4-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116268
ethyl 3-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1147722
methyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 659848
6H-Purin-6-one, 2-amino-9-(2-(benzoyloxy)ethoxy)-1,9-dihydro-
CID 135435095

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate?
The IUPAC name of 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate (CID 137219803) is 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate.
What is the SMILES notation for 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate?
The canonical SMILES for 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate is CC(=O)Nc1nc2c(ncn2COCCOC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate?
The InChIKey is DSOFZBWWLLRALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-11(23)19-17-20-14-13(15(24)21-17)18-9-22(14)10-26-7-8-27-16(25)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H2,19,20,21,23,24).
What are the key properties of 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate?
2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate has a molecular weight of 371.35 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate is sourced from PubChem (CID 137219803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).