[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate

C15H13N5O4 — CID 67614880

IUPAC[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate
SMILESCC(=O)On1cnc2c(NC(=O)COc3ccccc3)ncnc21
InChIInChI=1S/C15H13N5O4/c1-10(21)24-20-9-18-13-14(16-8-17-15(13)20)19-12(22)7-23-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,16,17,19,22)
InChIKeyHWLSVNVFOZAJTQ-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.82
Rot. Bonds5

About [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate

[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate (PubChem CID 67614880) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate.

Molecular Properties

Compound Name[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate
PubChem CID67614880
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate
SMILESCC(=O)On1cnc2c(NC(=O)COc3ccccc3)ncnc21
InChIInChI=1S/C15H13N5O4/c1-10(21)24-20-9-18-13-14(16-8-17-15(13)20)19-12(22)7-23-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,16,17,19,22)
InChIKeyHWLSVNVFOZAJTQ-UHFFFAOYSA-N
XLogP0.82
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[9-(3-methoxy-5-propyloxolan-2-yl)purin-6-yl]-2-phenoxyacetamide
CID 91438087
N-(5,6-dichloropyrimidin-4-yl)-2-phenoxyacetamide
CID 114050083
[(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
CID 100926846
N-(4-acetamidophenyl)-2-phenoxyacetamide
CID 675023
N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyacetamide
CID 47148567
N-(2H-benzotriazol-4-yl)-2-phenoxyacetamide
CID 110732136
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide
CID 24698020
methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate
CID 70011748
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846
N'-[5-amino-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 19152363
N-[2-methyl-3-[(2-phenoxyacetyl)amino]phenyl]propanamide
CID 38300689
(4-phenoxyimidazo[4,5-c]pyridin-1-yl) acetate
CID 69193309

Frequently Asked Questions

What is the IUPAC name of [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate?
The IUPAC name of [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate (CID 67614880) is [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate.
What is the SMILES notation for [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate?
The canonical SMILES for [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate is CC(=O)On1cnc2c(NC(=O)COc3ccccc3)ncnc21.
What is the InChIKey of [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate?
The InChIKey is HWLSVNVFOZAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-10(21)24-20-9-18-13-14(16-8-17-15(13)20)19-12(22)7-23-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,16,17,19,22).
What are the key properties of [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate?
[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate has a molecular weight of 327.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate is sourced from PubChem (CID 67614880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).