[(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C12H18N6O7S — CID 78426450

IUPAC[(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCNCCONC(=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18N6O7S/c1-13-3-4-24-15-11(19)10-9-7(5-14-16(9)2)8-6-17(10)12(20)18(8)25-26(21,22)23/h5,8,10,13H,3-4,6H2,1-2H3,(H,15,19)(H,21,22,23)/t8-,10-/m0/s1
InChIKeyBMATWCMYQLLSHN-WPRPVWTQSA-N
MW390.38 g/mol
LogP-1.74
Rot. Bonds7

About [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 78426450) has the molecular formula C12H18N6O7S and a molecular weight of 390.38 g/mol. Its IUPAC name is [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-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[(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID78426450
Molecular FormulaC12H18N6O7S
Molecular Weight390.38 g/mol
Exact Mass390.10
IUPAC Name[(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCNCCONC(=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18N6O7S/c1-13-3-4-24-15-11(19)10-9-7(5-14-16(9)2)8-6-17(10)12(20)18(8)25-26(21,22)23/h5,8,10,13H,3-4,6H2,1-2H3,(H,15,19)(H,21,22,23)/t8-,10-/m0/s1
InChIKeyBMATWCMYQLLSHN-WPRPVWTQSA-N
XLogP-1.74
TPSA155.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[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
[(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate
CID 154629268
[(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]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 90422573
[(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
[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 144703291
[[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]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate
CID 146585797
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
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
sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 153408303
[(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 146585770
methyl (1S)-9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 68929948

Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-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 [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 78426450) is [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-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 [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-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 [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CNCCONC(=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is BMATWCMYQLLSHN-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H18N6O7S/c1-13-3-4-24-15-11(19)10-9-7(5-14-16(9)2)8-6-17(10)12(20)18(8)25-26(21,22)23/h5,8,10,13H,3-4,6H2,1-2H3,(H,15,19)(H,21,22,23)/t8-,10-/m0/s1.
What are the key properties of [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-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 390.38 g/mol, XLogP of -1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-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 78426450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).