sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H13N4NaO6S — CID 23700151

IUPACsodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C11H14N4O6S.Na/c1-11(5-14-3-2-12-13-14)7(10(18)19)15-8(17)6(4-16)9(15)22(11,20)21;/h2-3,6-7,9,16H,4-5H2,1H3,(H,18,19);/q;+1/p-1/t6-,7+,9-,11+;/m1./s1
InChIKeyQBBWHSLAOSOQME-ZYEZBUCFSA-M
MW352.30 g/mol
LogP-6.64
Rot. Bonds4

About sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23700151) has the molecular formula C11H13N4NaO6S and a molecular weight of 352.30 g/mol. Its IUPAC name is sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23700151
Molecular FormulaC11H13N4NaO6S
Molecular Weight352.30 g/mol
Exact Mass352.05
IUPAC Namesodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C11H14N4O6S.Na/c1-11(5-14-3-2-12-13-14)7(10(18)19)15-8(17)6(4-16)9(15)22(11,20)21;/h2-3,6-7,9,16H,4-5H2,1H3,(H,18,19);/q;+1/p-1/t6-,7+,9-,11+;/m1./s1
InChIKeyQBBWHSLAOSOQME-ZYEZBUCFSA-M
XLogP-6.64
TPSA145.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 5-6.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23700151) is sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QBBWHSLAOSOQME-ZYEZBUCFSA-M. The full InChI is InChI=1S/C11H14N4O6S.Na/c1-11(5-14-3-2-12-13-14)7(10(18)19)15-8(17)6(4-16)9(15)22(11,20)21;/h2-3,6-7,9,16H,4-5H2,1H3,(H,18,19);/q;+1/p-1/t6-,7+,9-,11+;/m1./s1.
What are the key properties of sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 352.30 g/mol, XLogP of -6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,5R,6R)-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23700151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).