sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C12H17N6NaO6S — CID 166061096

IUPACsodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)C1CCCN=N1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H18N6O6S.Na/c13-10(15-11(19)8-2-1-5-14-16-8)9-4-3-7-6-17(9)12(20)18(7)24-25(21,22)23;/h7-9H,1-6H2,(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t7-,8?,9+;/m1./s1
InChIKeyIRDGAKRRPGBMQC-DFWWGSRDSA-M
MW396.36 g/mol
LogP-3.64
Rot. Bonds4

About sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 166061096) has the molecular formula C12H17N6NaO6S and a molecular weight of 396.36 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID166061096
Molecular FormulaC12H17N6NaO6S
Molecular Weight396.36 g/mol
Exact Mass396.08
IUPAC Namesodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)C1CCCN=N1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H18N6O6S.Na/c13-10(15-11(19)8-2-1-5-14-16-8)9-4-3-7-6-17(9)12(20)18(7)24-25(21,22)23;/h7-9H,1-6H2,(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t7-,8?,9+;/m1./s1
InChIKeyIRDGAKRRPGBMQC-DFWWGSRDSA-M
XLogP-3.64
TPSA167.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 5-3.64
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 166061096) is sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)C1CCCN=N1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is IRDGAKRRPGBMQC-DFWWGSRDSA-M. The full InChI is InChI=1S/C12H18N6O6S.Na/c13-10(15-11(19)8-2-1-5-14-16-8)9-4-3-7-6-17(9)12(20)18(7)24-25(21,22)23;/h7-9H,1-6H2,(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t7-,8?,9+;/m1./s1.
What are the key properties of sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 396.36 g/mol, XLogP of -3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-7-oxo-2-[N-(3,4,5,6-tetrahydropyridazine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 166061096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).