[(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H17N5O8S2 — CID 171441282

IUPAC[(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCOc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cn1
InChIInChI=1S/C13H17N5O8S2/c1-25-11-5-3-9(6-15-11)27(20,21)16-12(14)10-4-2-8-7-17(10)13(19)18(8)26-28(22,23)24/h3,5-6,8,10H,2,4,7H2,1H3,(H2,14,16)(H,22,23,24)/t8-,10+/m1/s1
InChIKeyXKUWGGCPEMUKCE-SCZZXKLOSA-N
MW435.44 g/mol
LogP-0.86
Rot. Bonds6

About [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441282) has the molecular formula C13H17N5O8S2 and a molecular weight of 435.44 g/mol. Its IUPAC name is [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID171441282
Molecular FormulaC13H17N5O8S2
Molecular Weight435.44 g/mol
Exact Mass435.05
IUPAC Name[(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCOc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cn1
InChIInChI=1S/C13H17N5O8S2/c1-25-11-5-3-9(6-15-11)27(20,21)16-12(14)10-4-2-8-7-17(10)13(19)18(8)26-28(22,23)24/h3,5-6,8,10H,2,4,7H2,1H3,(H2,14,16)(H,22,23,24)/t8-,10+/m1/s1
InChIKeyXKUWGGCPEMUKCE-SCZZXKLOSA-N
XLogP-0.86
TPSA181.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 171441282) is [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is COc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cn1.
What is the InChIKey of [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XKUWGGCPEMUKCE-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H17N5O8S2/c1-25-11-5-3-9(6-15-11)27(20,21)16-12(14)10-4-2-8-7-17(10)13(19)18(8)26-28(22,23)24/h3,5-6,8,10H,2,4,7H2,1H3,(H2,14,16)(H,22,23,24)/t8-,10+/m1/s1.
What are the key properties of [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 435.44 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(Z)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 171441282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).