[(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

C11H17N7O6S — CID 91227128

IUPAC[(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
SMILESNCCNC(=O)n1cc2c(n1)C(CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C11H17N7O6S/c12-1-2-14-10(19)17-4-6-8-5-16(7(3-13)9(6)15-17)11(20)18(8)24-25(21,22)23/h4,7-8H,1-3,5,12-13H2,(H,14,19)(H,21,22,23)/t7?,8-/m1/s1
InChIKeyOOTUWKHDXBMIPD-BRFYHDHCSA-N
MW375.37 g/mol
LogP-2.07
Rot. Bonds5

About [(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

[(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 (PubChem CID 91227128) has the molecular formula C11H17N7O6S and a molecular weight of 375.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91227128
Molecular FormulaC11H17N7O6S
Molecular Weight375.37 g/mol
Exact Mass375.10
IUPAC Name[(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
SMILESNCCNC(=O)n1cc2c(n1)C(CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C11H17N7O6S/c12-1-2-14-10(19)17-4-6-8-5-16(7(3-13)9(6)15-17)11(20)18(8)24-25(21,22)23/h4,7-8H,1-3,5,12-13H2,(H,14,19)(H,21,22,23)/t7?,8-/m1/s1
InChIKeyOOTUWKHDXBMIPD-BRFYHDHCSA-N
XLogP-2.07
TPSA186.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 67265824
[(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
[(1S,7R)-7-(aminomethyl)-4-methanimidoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 142708258
[4-carbamoyl-7-[(diaminomethylideneamino)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 67266029
[(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
[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
[(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
methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
CID 10006999
[(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
[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
[5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid
CID 67265985
tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid
CID 69346813

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NCCNC(=O)n1cc2c(n1)C(CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of [(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?
The InChIKey is OOTUWKHDXBMIPD-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H17N7O6S/c12-1-2-14-10(19)17-4-6-8-5-16(7(3-13)9(6)15-17)11(20)18(8)24-25(21,22)23/h4,7-8H,1-3,5,12-13H2,(H,14,19)(H,21,22,23)/t7?,8-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 375.37 g/mol, XLogP of -2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91227128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).