2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

C17H16N6O2 — CID 46880119

IUPAC2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1
InChIInChI=1S/C17H16N6O2/c24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-25-8-6-11/h1-4,9-11H,5-8H2,(H,20,24)
InChIKeyWURORWMCWDGYBQ-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.81
Rot. Bonds2

About 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 46880119) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID46880119
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1
InChIInChI=1S/C17H16N6O2/c24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-25-8-6-11/h1-4,9-11H,5-8H2,(H,20,24)
InChIKeyWURORWMCWDGYBQ-UHFFFAOYSA-N
XLogP1.81
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (CID 46880119) is 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is WURORWMCWDGYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-25-8-6-11/h1-4,9-11H,5-8H2,(H,20,24).
What are the key properties of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 336.36 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 46880119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).