2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one

C13H12FN5OS — CID 155290817

IUPAC2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one
SMILESCSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C13H12FN5OS/c1-21-13-16-9-10(17-12(15)18-11(9)20)19(13)6-7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H3,15,17,18,20)
InChIKeyYQWAXDPFOSTNGP-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.61
Rot. Bonds3

About 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one

2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one (PubChem CID 155290817) has the molecular formula C13H12FN5OS and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one
PubChem CID155290817
Molecular FormulaC13H12FN5OS
Molecular Weight305.34 g/mol
Exact Mass305.07
IUPAC Name2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one
SMILESCSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C13H12FN5OS/c1-21-13-16-9-10(17-12(15)18-11(9)20)19(13)6-7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H3,15,17,18,20)
InChIKeyYQWAXDPFOSTNGP-UHFFFAOYSA-N
XLogP1.61
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one (CID 155290817) is 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one is CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1.
What is the InChIKey of 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one?
The InChIKey is YQWAXDPFOSTNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5OS/c1-21-13-16-9-10(17-12(15)18-11(9)20)19(13)6-7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H3,15,17,18,20).
What are the key properties of 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one?
2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one has a molecular weight of 305.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one is sourced from PubChem (CID 155290817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).