9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one

C18H16N6O4S — CID 141158634

IUPAC9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one
SMILESCS(=O)(=O)c1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(C3C=COCC3)c2n1
InChIInChI=1S/C18H16N6O4S/c1-29(26,27)12-2-3-15-13(8-12)20-10-23(15)17-19-9-14-16(22-17)24(18(25)21-14)11-4-6-28-7-5-11/h2-4,6,8-11H,5,7H2,1H3,(H,21,25)
InChIKeyOTQMZBCVUZJMND-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.34
Rot. Bonds3

About 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one

9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one (PubChem CID 141158634) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one
PubChem CID141158634
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one
SMILESCS(=O)(=O)c1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(C3C=COCC3)c2n1
InChIInChI=1S/C18H16N6O4S/c1-29(26,27)12-2-3-15-13(8-12)20-10-23(15)17-19-9-14-16(22-17)24(18(25)21-14)11-4-6-28-7-5-11/h2-4,6,8-11H,5,7H2,1H3,(H,21,25)
InChIKeyOTQMZBCVUZJMND-UHFFFAOYSA-N
XLogP1.34
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one?
The IUPAC name of 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one (CID 141158634) is 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one.
What is the SMILES notation for 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one?
The canonical SMILES for 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one is CS(=O)(=O)c1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(C3C=COCC3)c2n1.
What is the InChIKey of 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one?
The InChIKey is OTQMZBCVUZJMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-29(26,27)12-2-3-15-13(8-12)20-10-23(15)17-19-9-14-16(22-17)24(18(25)21-14)11-4-6-28-7-5-11/h2-4,6,8-11H,5,7H2,1H3,(H,21,25).
What are the key properties of 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one?
9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one has a molecular weight of 412.43 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one is sourced from PubChem (CID 141158634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).