N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

C10H19N7O8S2 — CID 142470642

About N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (PubChem CID 142470642) has the molecular formula C10H19N7O8S2 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.

Molecular Properties

• Compound Name: N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
• PubChem CID: 142470642
• Molecular Formula: C10H19N7O8S2
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.07
• IUPAC Name: N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
• SMILES: C/N=C/NOS(N)(O)O.Cn1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O
• InChI: InChI=1S/C8H10N4O5S.C2H9N3O3S/c1-10-6-3-11-4-7(5(6)2-9-10)12(8(11)13)17-18(14,15)16;1-4-2-5-8-9(3,6)7/h2,7H,3-4H2,1H3,(H,14,15,16);2,6-7H,3H2,1H3,(H,4,5)
• InChIKey: AWRCZXMBSANORC-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 205.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?

The IUPAC name of N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (CID 142470642) is N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.

What is the SMILES notation for N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?

The canonical SMILES for N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is C/N=C/NOS(N)(O)O.Cn1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O.

What is the InChIKey of N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?

The InChIKey is AWRCZXMBSANORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5S.C2H9N3O3S/c1-10-6-3-11-4-7(5(6)2-9-10)12(8(11)13)17-18(14,15)16;1-4-2-5-8-9(3,6)7/h2,7H,3-4H2,1H3,(H,14,15,16);2,6-7H,3H2,1H3,(H,4,5).

What are the key properties of N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?

N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate has a molecular weight of 429.44 g/mol, XLogP of -0.85, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino(dihydroxy)-λ4-sulfanyl]oxy-N'-methylmethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is sourced from PubChem (CID 142470642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).