6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one

C19H22N6O2S — CID 67263339

IUPAC6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one
SMILESNc1nc(SCC(=O)N2CCCCC2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C19H22N6O2S/c20-16-15-17(25(19(27)21-15)11-13-7-3-1-4-8-13)23-18(22-16)28-12-14(26)24-9-5-2-6-10-24/h1,3-4,7-8H,2,5-6,9-12H2,(H,21,27)(H2,20,22,23)
InChIKeyBLBWVLJTAIOTQR-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.85
Rot. Bonds5

About 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one

6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one (PubChem CID 67263339) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one
PubChem CID67263339
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one
SMILESNc1nc(SCC(=O)N2CCCCC2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C19H22N6O2S/c20-16-15-17(25(19(27)21-15)11-13-7-3-1-4-8-13)23-18(22-16)28-12-14(26)24-9-5-2-6-10-24/h1,3-4,7-8H,2,5-6,9-12H2,(H,21,27)(H2,20,22,23)
InChIKeyBLBWVLJTAIOTQR-UHFFFAOYSA-N
XLogP1.85
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one (CID 67263339) is 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one is Nc1nc(SCC(=O)N2CCCCC2)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one?
The InChIKey is BLBWVLJTAIOTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c20-16-15-17(25(19(27)21-15)11-13-7-3-1-4-8-13)23-18(22-16)28-12-14(26)24-9-5-2-6-10-24/h1,3-4,7-8H,2,5-6,9-12H2,(H,21,27)(H2,20,22,23).
What are the key properties of 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one?
6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one has a molecular weight of 398.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one is sourced from PubChem (CID 67263339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).