sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate

C12H16NNaO6S — CID 171381745

IUPACsodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate
SMILESO.[2H]C([2H])([2H])C([2H])(O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12.[Na+]
InChIInChI=1S/C12H15NO5S.Na.H2O/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;;/h5-7,11,14H,2-4H2,1H3,(H,16,17);;1H2/q;+1;/p-1/t5?,6-,7+,11-;;/m1../s1/i1D3,5D;;
InChIKeyFHSVCMPZCIOKGW-FDVMBBCESA-M
MW329.34 g/mol
LogP-4.78
Rot. Bonds4

About sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate

sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate (PubChem CID 171381745) has the molecular formula C12H16NNaO6S and a molecular weight of 329.34 g/mol. Its IUPAC name is sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate.

Molecular Properties

Compound Namesodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate
PubChem CID171381745
Molecular FormulaC12H16NNaO6S
Molecular Weight329.34 g/mol
Exact Mass329.08
IUPAC Namesodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate
SMILESO.[2H]C([2H])([2H])C([2H])(O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12.[Na+]
InChIInChI=1S/C12H15NO5S.Na.H2O/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;;/h5-7,11,14H,2-4H2,1H3,(H,16,17);;1H2/q;+1;/p-1/t5?,6-,7+,11-;;/m1../s1/i1D3,5D;;
InChIKeyFHSVCMPZCIOKGW-FDVMBBCESA-M
XLogP-4.78
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 5-4.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate with MolForge

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Related Compounds

Faropenem
CID 65894
Faropenem Medoxomil
CID 6918218
Faropenem sodium
CID 23663972
Faropenem potassium
CID 23686516
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-isopropoxy-2-oxo-ethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 122174217
(4R,5S,6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15283859
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxy-ethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 122174203
potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23669768
Faropenem sodium hemipentahydrate
CID 16114200
sodium (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44307674
sodium (5R,6S)-6-[(1R)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44307688
sodium (4R,5S,6S)-3-((2-(cyclohexyloxy)-2-oxoethyl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122174201

Frequently Asked Questions

What is the IUPAC name of sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate?
The IUPAC name of sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate (CID 171381745) is sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate.
What is the SMILES notation for sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate?
The canonical SMILES for sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate is O.[2H]C([2H])([2H])C([2H])(O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12.[Na+].
What is the InChIKey of sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate?
The InChIKey is FHSVCMPZCIOKGW-FDVMBBCESA-M. The full InChI is InChI=1S/C12H15NO5S.Na.H2O/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;;/h5-7,11,14H,2-4H2,1H3,(H,16,17);;1H2/q;+1;/p-1/t5?,6-,7+,11-;;/m1../s1/i1D3,5D;;.
What are the key properties of sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate?
sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate has a molecular weight of 329.34 g/mol, XLogP of -4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate is sourced from PubChem (CID 171381745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).