[3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate

C13H12N4O5S — CID 13392819

IUPAC[3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1nc2ncc(=O)[nH]c2[nH]1
InChIInChI=1S/C13H12N4O5S/c1-21-9-5-7(22-23(2,19)20)3-4-8(9)11-16-12-13(17-11)15-10(18)6-14-12/h3-6H,1-2H3,(H2,14,15,16,17,18)
InChIKeySLFHMARRBXWQDO-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.66
Rot. Bonds4

About [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate

[3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate (PubChem CID 13392819) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate
PubChem CID13392819
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name[3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1nc2ncc(=O)[nH]c2[nH]1
InChIInChI=1S/C13H12N4O5S/c1-21-9-5-7(22-23(2,19)20)3-4-8(9)11-16-12-13(17-11)15-10(18)6-14-12/h3-6H,1-2H3,(H2,14,15,16,17,18)
InChIKeySLFHMARRBXWQDO-UHFFFAOYSA-N
XLogP0.66
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate?
The IUPAC name of [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate (CID 13392819) is [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate is COc1cc(OS(C)(=O)=O)ccc1-c1nc2ncc(=O)[nH]c2[nH]1.
What is the InChIKey of [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate?
The InChIKey is SLFHMARRBXWQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-21-9-5-7(22-23(2,19)20)3-4-8(9)11-16-12-13(17-11)15-10(18)6-14-12/h3-6H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate?
[3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate has a molecular weight of 336.33 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(5-oxo-3,4-dihydroimidazo[4,5-b]pyrazin-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 13392819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).