2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone

C13H11N5OS — CID 858577

IUPAC2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone
SMILESNc1ncnc2nc(SCC(=O)c3ccccc3)[nH]c12
InChIInChI=1S/C13H11N5OS/c14-11-10-12(16-7-15-11)18-13(17-10)20-6-9(19)8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17,18)
InChIKeyKRGIPBMQWUAOCS-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.91
Rot. Bonds4

About 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone

2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone (PubChem CID 858577) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone
PubChem CID858577
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone
SMILESNc1ncnc2nc(SCC(=O)c3ccccc3)[nH]c12
InChIInChI=1S/C13H11N5OS/c14-11-10-12(16-7-15-11)18-13(17-10)20-6-9(19)8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17,18)
InChIKeyKRGIPBMQWUAOCS-UHFFFAOYSA-N
XLogP1.91
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone (CID 858577) is 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone is Nc1ncnc2nc(SCC(=O)c3ccccc3)[nH]c12.
What is the InChIKey of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone?
The InChIKey is KRGIPBMQWUAOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c14-11-10-12(16-7-15-11)18-13(17-10)20-6-9(19)8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17,18).
What are the key properties of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone?
2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone has a molecular weight of 285.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 858577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).