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

C9H13N5O5S — CID 142708263

IUPAC[(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCNC[C@@H]1c2[nH]ncc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H13N5O5S/c1-10-3-6-8-5(2-11-12-8)7-4-13(6)9(15)14(7)19-20(16,17)18/h2,6-7,10H,3-4H2,1H3,(H,11,12)(H,16,17,18)/t6-,7-/m1/s1
InChIKeyNSTRDAAHKPZDJR-RNFRBKRXSA-N
MW303.30 g/mol
LogP-0.80
Rot. Bonds4

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

[(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 142708263) has the molecular formula C9H13N5O5S and a molecular weight of 303.30 g/mol. Its IUPAC name is [(1S,7R)-7-(methylaminomethyl)-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[(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID142708263
Molecular FormulaC9H13N5O5S
Molecular Weight303.30 g/mol
Exact Mass303.06
IUPAC Name[(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCNC[C@@H]1c2[nH]ncc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H13N5O5S/c1-10-3-6-8-5(2-11-12-8)7-4-13(6)9(15)14(7)19-20(16,17)18/h2,6-7,10H,3-4H2,1H3,(H,11,12)(H,16,17,18)/t6-,7-/m1/s1
InChIKeyNSTRDAAHKPZDJR-RNFRBKRXSA-N
XLogP-0.80
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,7S)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 45376531
[(1S)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90883114
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
[(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
[(2R,5S)-2-ethyl-4,7-dioxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134371607
[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 140548225
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid
CID 67266220
[(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
2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid
CID 91472260
[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 69345943
[(1S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 91227128
2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
CID 68930519

Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-7-(methylaminomethyl)-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 [(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 142708263) is [(1S,7R)-7-(methylaminomethyl)-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 [(1S,7R)-7-(methylaminomethyl)-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 [(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CNC[C@@H]1c2[nH]ncc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is NSTRDAAHKPZDJR-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13N5O5S/c1-10-3-6-8-5(2-11-12-8)7-4-13(6)9(15)14(7)19-20(16,17)18/h2,6-7,10H,3-4H2,1H3,(H,11,12)(H,16,17,18)/t6-,7-/m1/s1.
What are the key properties of [(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[(1S,7R)-7-(methylaminomethyl)-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 303.30 g/mol, XLogP of -0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-7-(methylaminomethyl)-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 142708263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).