N'-hydroxy-N-methoxymethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

C10H16N6O7S — CID 142470526

IUPACN'-hydroxy-N-methoxymethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESCON/C=N\O.Cn1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C8H10N4O5S.C2H6N2O2/c1-10-6-3-11-4-7(5(6)2-9-10)12(8(11)13)17-18(14,15)16;1-6-4-2-3-5/h2,7H,3-4H2,1H3,(H,14,15,16);2,5H,1H3,(H,3,4)
InChIKeyQLRDQXZATIQQRE-UHFFFAOYSA-N
MW364.34 g/mol
LogP-1.00
Rot. Bonds4

About N'-hydroxy-N-methoxymethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

N'-hydroxy-N-methoxymethanimidamide;(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 142470526) has the molecular formula C10H16N6O7S and a molecular weight of 364.34 g/mol. Its IUPAC name is N'-hydroxy-N-methoxymethanimidamide;(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 NameN'-hydroxy-N-methoxymethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
PubChem CID142470526
Molecular FormulaC10H16N6O7S
Molecular Weight364.34 g/mol
Exact Mass364.08
IUPAC NameN'-hydroxy-N-methoxymethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESCON/C=N\O.Cn1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C8H10N4O5S.C2H6N2O2/c1-10-6-3-11-4-7(5(6)2-9-10)12(8(11)13)17-18(14,15)16;1-6-4-2-3-5/h2,7H,3-4H2,1H3,(H,14,15,16);2,5H,1H3,(H,3,4)
InChIKeyQLRDQXZATIQQRE-UHFFFAOYSA-N
XLogP-1.00
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
(NZ)-N-[2-[[amino(dihydroxy)-λ4-sulfanyl]amino]ethylidene]hydroxylamine;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
CID 142470592
2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
CID 142470599
(5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
CID 10381654
(5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
CID 69345705
[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135376818
[(1R,7S)-5-methyl-7-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135376528
bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135376195
[7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 123419434
[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90422623
(9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
CID 69346154
tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate
CID 146585762

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-methoxymethanimidamide;(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'-hydroxy-N-methoxymethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (CID 142470526) is N'-hydroxy-N-methoxymethanimidamide;(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'-hydroxy-N-methoxymethanimidamide;(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'-hydroxy-N-methoxymethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is CON/C=N\O.Cn1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of N'-hydroxy-N-methoxymethanimidamide;(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 QLRDQXZATIQQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5S.C2H6N2O2/c1-10-6-3-11-4-7(5(6)2-9-10)12(8(11)13)17-18(14,15)16;1-6-4-2-3-5/h2,7H,3-4H2,1H3,(H,14,15,16);2,5H,1H3,(H,3,4).
What are the key properties of N'-hydroxy-N-methoxymethanimidamide;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
N'-hydroxy-N-methoxymethanimidamide;(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 364.34 g/mol, XLogP of -1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-methoxymethanimidamide;(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 142470526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).