6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one

C12H12N6OS — CID 122671795

IUPAC6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one
SMILESCSc1nc(N)c2[nH]c(=O)n(Cc3cccnc3)c2n1
InChIInChI=1S/C12H12N6OS/c1-20-11-16-9(13)8-10(17-11)18(12(19)15-8)6-7-3-2-4-14-5-7/h2-5H,6H2,1H3,(H,15,19)(H2,13,16,17)
InChIKeyOWHOVQKHZCNMAL-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.87
Rot. Bonds3

About 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one

6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one (PubChem CID 122671795) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one
PubChem CID122671795
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one
SMILESCSc1nc(N)c2[nH]c(=O)n(Cc3cccnc3)c2n1
InChIInChI=1S/C12H12N6OS/c1-20-11-16-9(13)8-10(17-11)18(12(19)15-8)6-7-3-2-4-14-5-7/h2-5H,6H2,1H3,(H,15,19)(H2,13,16,17)
InChIKeyOWHOVQKHZCNMAL-UHFFFAOYSA-N
XLogP0.87
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one (CID 122671795) is 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one is CSc1nc(N)c2[nH]c(=O)n(Cc3cccnc3)c2n1.
What is the InChIKey of 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one?
The InChIKey is OWHOVQKHZCNMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-20-11-16-9(13)8-10(17-11)18(12(19)15-8)6-7-3-2-4-14-5-7/h2-5H,6H2,1H3,(H,15,19)(H2,13,16,17).
What are the key properties of 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one?
6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one has a molecular weight of 288.34 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one is sourced from PubChem (CID 122671795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).