7H-purin-6-ylmethyl benzoate

C13H10N4O2 — CID 11288261

IUPAC7H-purin-6-ylmethyl benzoate
SMILESO=C(OCc1ncnc2nc[nH]c12)c1ccccc1
InChIInChI=1S/C13H10N4O2/c18-13(9-4-2-1-3-5-9)19-6-10-11-12(16-7-14-10)17-8-15-11/h1-5,7-8H,6H2,(H,14,15,16,17)
InChIKeyLUWZPLUPDAGVTA-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.71
Rot. Bonds3

About 7H-purin-6-ylmethyl benzoate

7H-purin-6-ylmethyl benzoate (PubChem CID 11288261) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 7H-purin-6-ylmethyl benzoate.

Molecular Properties

Compound Name7H-purin-6-ylmethyl benzoate
PubChem CID11288261
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name7H-purin-6-ylmethyl benzoate
SMILESO=C(OCc1ncnc2nc[nH]c12)c1ccccc1
InChIInChI=1S/C13H10N4O2/c18-13(9-4-2-1-3-5-9)19-6-10-11-12(16-7-14-10)17-8-15-11/h1-5,7-8H,6H2,(H,14,15,16,17)
InChIKeyLUWZPLUPDAGVTA-UHFFFAOYSA-N
XLogP1.71
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7H-purin-6-yl)ethanol
CID 53402024
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
benzyl benzoate
CID 2345
(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate
CID 87913178
butyl 4-(7H-purin-6-ylamino)benzoate
CID 2155038
2-(7H-purin-2-ylmethoxy)ethyl benzoate
CID 154224855
potassium hydroxymethyl benzoate
CID 22993318
7H-purin-6-yl 2-aminoacetate
CID 54229916
benzyl benzoate;2-phenylacetic acid
CID 70386781
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
benzoic acid;2,6-dichloro-7H-purine
CID 155059371

Frequently Asked Questions

What is the IUPAC name of 7H-purin-6-ylmethyl benzoate?
The IUPAC name of 7H-purin-6-ylmethyl benzoate (CID 11288261) is 7H-purin-6-ylmethyl benzoate.
What is the SMILES notation for 7H-purin-6-ylmethyl benzoate?
The canonical SMILES for 7H-purin-6-ylmethyl benzoate is O=C(OCc1ncnc2nc[nH]c12)c1ccccc1.
What is the InChIKey of 7H-purin-6-ylmethyl benzoate?
The InChIKey is LUWZPLUPDAGVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-13(9-4-2-1-3-5-9)19-6-10-11-12(16-7-14-10)17-8-15-11/h1-5,7-8H,6H2,(H,14,15,16,17).
What are the key properties of 7H-purin-6-ylmethyl benzoate?
7H-purin-6-ylmethyl benzoate has a molecular weight of 254.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purin-6-ylmethyl benzoate is sourced from PubChem (CID 11288261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).