4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one

C13H10N4O2S — CID 46226488

IUPAC4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one
SMILESCSc1nc(N)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-]
InChIInChI=1S/C13H10N4O2S/c1-20-13-15-8-10(12(14)16-13)17(19)9(11(8)18)7-5-3-2-4-6-7/h2-6H,1H3,(H2,14,15,16)
InChIKeyXPXUWGGLPFJNGN-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.61
Rot. Bonds2

About 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one

4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one (PubChem CID 46226488) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one.

Molecular Properties

Compound Name4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one
PubChem CID46226488
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one
SMILESCSc1nc(N)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-]
InChIInChI=1S/C13H10N4O2S/c1-20-13-15-8-10(12(14)16-13)17(19)9(11(8)18)7-5-3-2-4-6-7/h2-6H,1H3,(H2,14,15,16)
InChIKeyXPXUWGGLPFJNGN-UHFFFAOYSA-N
XLogP1.61
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one?
The IUPAC name of 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one (CID 46226488) is 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one.
What is the SMILES notation for 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one?
The canonical SMILES for 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one is CSc1nc(N)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-].
What is the InChIKey of 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one?
The InChIKey is XPXUWGGLPFJNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-20-13-15-8-10(12(14)16-13)17(19)9(11(8)18)7-5-3-2-4-6-7/h2-6H,1H3,(H2,14,15,16).
What are the key properties of 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one?
4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one has a molecular weight of 286.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylsulfanyl-5-oxido-6-phenylpyrrolo[3,2-d]pyrimidin-5-ium-7-one is sourced from PubChem (CID 46226488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).