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

C9H14N5NaO6S — CID 166061082

IUPACsodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)CN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H15N5O6S.Na/c10-3-7(15)12-8(11)6-2-1-5-4-13(6)9(16)14(5)20-21(17,18)19;/h5-6H,1-4,10H2,(H2,11,12,15)(H,17,18,19);/q;+1/p-1/t5-,6+;/m1./s1
InChIKeyNNHIVGGFKMEWHA-IBTYICNHSA-M
MW343.30 g/mol
LogP-5.30
Rot. Bonds4

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

sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 166061082) has the molecular formula C9H14N5NaO6S and a molecular weight of 343.30 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID166061082
Molecular FormulaC9H14N5NaO6S
Molecular Weight343.30 g/mol
Exact Mass343.06
IUPAC Namesodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)CN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H15N5O6S.Na/c10-3-7(15)12-8(11)6-2-1-5-4-13(6)9(16)14(5)20-21(17,18)19;/h5-6H,1-4,10H2,(H2,11,12,15)(H,17,18,19);/q;+1/p-1/t5-,6+;/m1./s1
InChIKeyNNHIVGGFKMEWHA-IBTYICNHSA-M
XLogP-5.30
TPSA168.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 5-5.30
H-Bond Donors ≤ 53
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 166061082) is sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)CN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is NNHIVGGFKMEWHA-IBTYICNHSA-M. The full InChI is InChI=1S/C9H15N5O6S.Na/c10-3-7(15)12-8(11)6-2-1-5-4-13(6)9(16)14(5)20-21(17,18)19;/h5-6H,1-4,10H2,(H2,11,12,15)(H,17,18,19);/q;+1/p-1/t5-,6+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 343.30 g/mol, XLogP of -5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 166061082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).