5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one

C13H14N6OS — CID 62254658

IUPAC5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one
SMILESNc1ccc(=O)n(CCCSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H14N6OS/c14-9-2-3-10(20)19(6-9)4-1-5-21-13-11-12(16-7-15-11)17-8-18-13/h2-3,6-8H,1,4-5,14H2,(H,15,16,17,18)
InChIKeyYFGAAQLPHOTHIF-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.28
Rot. Bonds5

About 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one

5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one (PubChem CID 62254658) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one
PubChem CID62254658
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one
SMILESNc1ccc(=O)n(CCCSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H14N6OS/c14-9-2-3-10(20)19(6-9)4-1-5-21-13-11-12(16-7-15-11)17-8-18-13/h2-3,6-8H,1,4-5,14H2,(H,15,16,17,18)
InChIKeyYFGAAQLPHOTHIF-UHFFFAOYSA-N
XLogP1.28
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one (CID 62254658) is 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one is Nc1ccc(=O)n(CCCSc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one?
The InChIKey is YFGAAQLPHOTHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c14-9-2-3-10(20)19(6-9)4-1-5-21-13-11-12(16-7-15-11)17-8-18-13/h2-3,6-8H,1,4-5,14H2,(H,15,16,17,18).
What are the key properties of 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one?
5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one has a molecular weight of 302.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3-(7H-purin-6-ylsulfanyl)propyl]pyridin-2-one is sourced from PubChem (CID 62254658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).