[3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C16H24N8O7S — CID 135213661

IUPAC[3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILES[H]/N=C(\N)N1CC(OCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)C1
InChIInChI=1S/C16H24N8O7S/c1-20(2)14(25)13-12-11(10-6-23(13)16(26)24(10)31-32(27,28)29)9(19-21(12)3)7-30-8-4-22(5-8)15(17)18/h8,10,13H,4-7H2,1-3H3,(H3,17,18)(H,27,28,29)
InChIKeyBXGLYUVZJWUMNP-UHFFFAOYSA-N
MW472.48 g/mol
LogP-1.83
Rot. Bonds6

About [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-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 135213661) has the molecular formula C16H24N8O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-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[3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213661
Molecular FormulaC16H24N8O7S
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC Name[3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILES[H]/N=C(\N)N1CC(OCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)C1
InChIInChI=1S/C16H24N8O7S/c1-20(2)14(25)13-12-11(10-6-23(13)16(26)24(10)31-32(27,28)29)9(19-21(12)3)7-30-8-4-22(5-8)15(17)18/h8,10,13H,4-7H2,1-3H3,(H3,17,18)(H,27,28,29)
InChIKeyBXGLYUVZJWUMNP-UHFFFAOYSA-N
XLogP-1.83
TPSA187.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 5-1.83
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213582
[3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213714
[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213845
10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(pyridin-2-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 142400172
[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135213719
[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
CID 162464758
[(2R,5S)-2-[(1-carbamimidoylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724786
[(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
[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
[(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
[(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
[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073880

Frequently Asked Questions

What is the IUPAC name of [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-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 [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213661) is [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-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 [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-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 [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is [H]/N=C(\N)N1CC(OCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)C1.
What is the InChIKey of [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-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 BXGLYUVZJWUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O7S/c1-20(2)14(25)13-12-11(10-6-23(13)16(26)24(10)31-32(27,28)29)9(19-21(12)3)7-30-8-4-22(5-8)15(17)18/h8,10,13H,4-7H2,1-3H3,(H3,17,18)(H,27,28,29).
What are the key properties of [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-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 472.48 g/mol, XLogP of -1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-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 135213661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).