1,3-dimethyl-6-sulfinyl-7H-purin-2-one

C7H8N4O2S — CID 607238

IUPAC1,3-dimethyl-6-sulfinyl-7H-purin-2-one
SMILESCn1c(=S=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C7H8N4O2S/c1-10-5-4(8-3-9-5)6(14-13)11(2)7(10)12/h3H,1-2H3,(H,8,9)
InChIKeyLHSJEJDALOWZHU-UHFFFAOYSA-N
MW212.23 g/mol
LogP-0.65
Rot. Bonds

About 1,3-dimethyl-6-sulfinyl-7H-purin-2-one

1,3-dimethyl-6-sulfinyl-7H-purin-2-one (PubChem CID 607238) has the molecular formula C7H8N4O2S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1,3-dimethyl-6-sulfinyl-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-6-sulfinyl-7H-purin-2-one
PubChem CID607238
Molecular FormulaC7H8N4O2S
Molecular Weight212.23 g/mol
Exact Mass212.04
IUPAC Name1,3-dimethyl-6-sulfinyl-7H-purin-2-one
SMILESCn1c(=S=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C7H8N4O2S/c1-10-5-4(8-3-9-5)6(14-13)11(2)7(10)12/h3H,1-2H3,(H,8,9)
InChIKeyLHSJEJDALOWZHU-UHFFFAOYSA-N
XLogP-0.65
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-sulfinyl-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-6-sulfinyl-7H-purin-2-one (CID 607238) is 1,3-dimethyl-6-sulfinyl-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-6-sulfinyl-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-6-sulfinyl-7H-purin-2-one is Cn1c(=S=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-sulfinyl-7H-purin-2-one?
The InChIKey is LHSJEJDALOWZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S/c1-10-5-4(8-3-9-5)6(14-13)11(2)7(10)12/h3H,1-2H3,(H,8,9).
What are the key properties of 1,3-dimethyl-6-sulfinyl-7H-purin-2-one?
1,3-dimethyl-6-sulfinyl-7H-purin-2-one has a molecular weight of 212.23 g/mol, XLogP of -0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-sulfinyl-7H-purin-2-one is sourced from PubChem (CID 607238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).