2-amino-1-benzylsulfanyl-7H-purin-6-one

C12H11N5OS — CID 21115330

IUPAC2-amino-1-benzylsulfanyl-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1SCc1ccccc1
InChIInChI=1S/C12H11N5OS/c13-12-16-10-9(14-7-15-10)11(18)17(12)19-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,16)(H,14,15)
InChIKeyBSVWQEAHBZGZOS-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.40
Rot. Bonds3

About 2-amino-1-benzylsulfanyl-7H-purin-6-one

2-amino-1-benzylsulfanyl-7H-purin-6-one (PubChem CID 21115330) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-amino-1-benzylsulfanyl-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-1-benzylsulfanyl-7H-purin-6-one
PubChem CID21115330
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name2-amino-1-benzylsulfanyl-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1SCc1ccccc1
InChIInChI=1S/C12H11N5OS/c13-12-16-10-9(14-7-15-10)11(18)17(12)19-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,16)(H,14,15)
InChIKeyBSVWQEAHBZGZOS-UHFFFAOYSA-N
XLogP1.40
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-benzylsulfanyl-7H-purin-6-one?
The IUPAC name of 2-amino-1-benzylsulfanyl-7H-purin-6-one (CID 21115330) is 2-amino-1-benzylsulfanyl-7H-purin-6-one.
What is the SMILES notation for 2-amino-1-benzylsulfanyl-7H-purin-6-one?
The canonical SMILES for 2-amino-1-benzylsulfanyl-7H-purin-6-one is Nc1nc2nc[nH]c2c(=O)n1SCc1ccccc1.
What is the InChIKey of 2-amino-1-benzylsulfanyl-7H-purin-6-one?
The InChIKey is BSVWQEAHBZGZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c13-12-16-10-9(14-7-15-10)11(18)17(12)19-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,16)(H,14,15).
What are the key properties of 2-amino-1-benzylsulfanyl-7H-purin-6-one?
2-amino-1-benzylsulfanyl-7H-purin-6-one has a molecular weight of 273.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-benzylsulfanyl-7H-purin-6-one is sourced from PubChem (CID 21115330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).