3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

C18H15N7O2 — CID 46880194

IUPAC3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1
InChIInChI=1S/C18H15N7O2/c19-8-11-1-2-13-15(7-11)24(10-21-13)17-20-9-14-16(23-17)25(18(26)22-14)12-3-5-27-6-4-12/h1-2,7,9-10,12H,3-6H2,(H,22,26)
InChIKeyXNHDUPKWQUTNRA-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.68
Rot. Bonds2

About 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 46880194) has the molecular formula C18H15N7O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID46880194
Molecular FormulaC18H15N7O2
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1
InChIInChI=1S/C18H15N7O2/c19-8-11-1-2-13-15(7-11)24(10-21-13)17-20-9-14-16(23-17)25(18(26)22-14)12-3-5-27-6-4-12/h1-2,7,9-10,12H,3-6H2,(H,22,26)
InChIKeyXNHDUPKWQUTNRA-UHFFFAOYSA-N
XLogP1.68
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 46880194) is 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1.
What is the InChIKey of 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is XNHDUPKWQUTNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2/c19-8-11-1-2-13-15(7-11)24(10-21-13)17-20-9-14-16(23-17)25(18(26)22-14)12-3-5-27-6-4-12/h1-2,7,9-10,12H,3-6H2,(H,22,26).
What are the key properties of 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 361.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 46880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).