sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C11H13N4NaO8S2 — CID 173246029

IUPACsodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(C=Cc1cncn1S(=O)(=O)O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C11H12N4O8S2.Na.H/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23;;/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23);;/q;+1;-1/t8-,10+;;/m1../s1
InChIKeyPICLIYZFWAGIDT-WAZPLGGWSA-N
MW416.37 g/mol
LogP-4.72
Rot. Bonds4

About sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 173246029) has the molecular formula C11H13N4NaO8S2 and a molecular weight of 416.37 g/mol. Its IUPAC name is sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID173246029
Molecular FormulaC11H13N4NaO8S2
Molecular Weight416.37 g/mol
Exact Mass416.01
IUPAC Namesodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(C=Cc1cncn1S(=O)(=O)O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C11H12N4O8S2.Na.H/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23;;/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23);;/q;+1;-1/t8-,10+;;/m1../s1
InChIKeyPICLIYZFWAGIDT-WAZPLGGWSA-N
XLogP-4.72
TPSA167.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 5-4.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 173246029) is sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(C=Cc1cncn1S(=O)(=O)O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is PICLIYZFWAGIDT-WAZPLGGWSA-N. The full InChI is InChI=1S/C11H12N4O8S2.Na.H/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23;;/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23);;/q;+1;-1/t8-,10+;;/m1../s1.
What are the key properties of sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 416.37 g/mol, XLogP of -4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 173246029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).