7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one

C9H12N4OS — CID 155151410

IUPAC7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one
SMILESCn1cnc2ncn(C(C)(C)S)c(=O)c21
InChIInChI=1S/C9H12N4OS/c1-9(2,15)13-5-11-7-6(8(13)14)12(3)4-10-7/h4-5,15H,1-3H3
InChIKeyIDYLLGZLLXPEEA-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.75
Rot. Bonds1

About 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one

7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one (PubChem CID 155151410) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one.

Molecular Properties

Compound Name7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one
PubChem CID155151410
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one
SMILESCn1cnc2ncn(C(C)(C)S)c(=O)c21
InChIInChI=1S/C9H12N4OS/c1-9(2,15)13-5-11-7-6(8(13)14)12(3)4-10-7/h4-5,15H,1-3H3
InChIKeyIDYLLGZLLXPEEA-UHFFFAOYSA-N
XLogP0.75
TPSA52.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one?
The IUPAC name of 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one (CID 155151410) is 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one.
What is the SMILES notation for 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one?
The canonical SMILES for 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one is Cn1cnc2ncn(C(C)(C)S)c(=O)c21.
What is the InChIKey of 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one?
The InChIKey is IDYLLGZLLXPEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-9(2,15)13-5-11-7-6(8(13)14)12(3)4-10-7/h4-5,15H,1-3H3.
What are the key properties of 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one?
7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one has a molecular weight of 224.29 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(2-sulfanylpropan-2-yl)purin-6-one is sourced from PubChem (CID 155151410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).