[3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate

C17H19N5O2 — CID 14890860

IUPAC[3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(C)n2cnc3c(N(C)C)ncnc32)c1
InChIInChI=1S/C17H19N5O2/c1-11(13-6-5-7-14(8-13)24-12(2)23)22-10-20-15-16(21(3)4)18-9-19-17(15)22/h5-11H,1-4H3
InChIKeyVSRUPZFMTACYEZ-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.43
Rot. Bonds4

About [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate

[3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate (PubChem CID 14890860) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate
PubChem CID14890860
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name[3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(C)n2cnc3c(N(C)C)ncnc32)c1
InChIInChI=1S/C17H19N5O2/c1-11(13-6-5-7-14(8-13)24-12(2)23)22-10-20-15-16(21(3)4)18-9-19-17(15)22/h5-11H,1-4H3
InChIKeyVSRUPZFMTACYEZ-UHFFFAOYSA-N
XLogP2.43
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate?
The IUPAC name of [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate (CID 14890860) is [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate.
What is the SMILES notation for [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate?
The canonical SMILES for [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate is CC(=O)Oc1cccc(C(C)n2cnc3c(N(C)C)ncnc32)c1.
What is the InChIKey of [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate?
The InChIKey is VSRUPZFMTACYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-11(13-6-5-7-14(8-13)24-12(2)23)22-10-20-15-16(21(3)4)18-9-19-17(15)22/h5-11H,1-4H3.
What are the key properties of [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate?
[3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate has a molecular weight of 325.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[6-(dimethylamino)purin-9-yl]ethyl]phenyl] acetate is sourced from PubChem (CID 14890860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).