BMH

5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, (4R-(4ALPHA,5BETA,6BETA(R*)))-

Created: 2004-08-25
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count5
Bond Count49
Aromatic Bond Count5
2D diagram of BMH
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Chemical Component Summary

Name5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, (4R-(4ALPHA,5BETA,6BETA(R*)))-
SynonymsBIAPENEM (HYDLYZED)
Systematic Name (OpenEye OEToolkits)[(4R,5S)-3-[[(6S)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-8-ium-6-yl]sulfanyl]-5-[(2S,3R)-1,3-dihydroxy-1-oxo-butan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrol-2-yl]-hydroxy-methanolate
FormulaC15 H22 N4 O5 S
Molecular Weight370.424
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(C(O)C)C3NC(=C(SC2C[n+]1cncn1C2)C3C)C([O-])O
SMILESCACTVS3.341C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)[CH](O)[O-])C(O)=O
SMILESOpenEye OEToolkits1.5.0CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(O)[O-])C(C(C)O)C(=O)O
Canonical SMILESCACTVS3.341 C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)[C@H](O)[O-])C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H]1[C@@H](NC(=C1S[C@H]2Cn3cnc[n+]3C2)C(O)[O-])[C@@H]([C@@H](C)O)C(=O)O
InChIInChI1.03 InChI=1S/C15H22N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,15,17,20,23H,3-4H2,1-2H3,(H,21,22)/t7-,8-,10-,11-,15-/m1/s1
InChIKeyInChI1.03 GJACIOMQYIQIKX-FGOODDOWSA-N

Related Resource References

Resource NameReference
PubChem 137349014