3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine

C12H18N8O6S2 — CID 169074315

IUPAC3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine
SMILESCn1nnc2c(C(=O)NC3CC(NS(=O)O)CC(S(N)(=O)=O)C3)ncn2c1=O
InChIInChI=1S/C12H18N8O6S2/c1-19-12(22)20-5-14-9(10(20)16-18-19)11(21)15-6-2-7(17-27(23)24)4-8(3-6)28(13,25)26/h5-8,17H,2-4H2,1H3,(H,15,21)(H,23,24)(H2,13,25,26)
InChIKeyICTTWMORTKTLCR-UHFFFAOYSA-N
MW434.46 g/mol
LogP-3.14
Rot. Bonds5

About 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine

3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine (PubChem CID 169074315) has the molecular formula C12H18N8O6S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine.

Molecular Properties

Compound Name3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine
PubChem CID169074315
Molecular FormulaC12H18N8O6S2
Molecular Weight434.46 g/mol
Exact Mass434.08
IUPAC Name3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine
SMILESCn1nnc2c(C(=O)NC3CC(NS(=O)O)CC(S(N)(=O)=O)C3)ncn2c1=O
InChIInChI=1S/C12H18N8O6S2/c1-19-12(22)20-5-14-9(10(20)16-18-19)11(21)15-6-2-7(17-27(23)24)4-8(3-6)28(13,25)26/h5-8,17H,2-4H2,1H3,(H,15,21)(H,23,24)(H2,13,25,26)
InChIKeyICTTWMORTKTLCR-UHFFFAOYSA-N
XLogP-3.14
TPSA203.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine?
The IUPAC name of 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine (CID 169074315) is 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine.
What is the SMILES notation for 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine?
The canonical SMILES for 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine is Cn1nnc2c(C(=O)NC3CC(NS(=O)O)CC(S(N)(=O)=O)C3)ncn2c1=O.
What is the InChIKey of 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine?
The InChIKey is ICTTWMORTKTLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O6S2/c1-19-12(22)20-5-14-9(10(20)16-18-19)11(21)15-6-2-7(17-27(23)24)4-8(3-6)28(13,25)26/h5-8,17H,2-4H2,1H3,(H,15,21)(H,23,24)(H2,13,25,26).
What are the key properties of 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine?
3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine has a molecular weight of 434.46 g/mol, XLogP of -3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-8-[[3-sulfamoyl-5-(sulfinoamino)cyclohexyl]carbamoyl]imidazo[5,1-d][1,2,3,5]tetrazine is sourced from PubChem (CID 169074315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).