N-acetylmuramyl-alanyl-isoglutaminyl-(3'-iodo-4'-azidophenylalanine) methyl ester
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Basic information
- CAS
111364-35-3- Standard SMILES
COC(=O)[C@H](Cc1ccc(N=[N+]=[N-])c(I)c1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O- InChIKey
MEGPXSZNPPLVTD-MMKTZVEFSA-N- Molecular formula
- C29H41IN8O12
- Average molar mass
- 820.6 g/mol
- Monoisotopic mass
- 820.18887
Overview
stimulates tumoricidal activity of macrophages & antibody production by B cells; structure given in first source
Names & identifiers
- Preferred name
- N-acetylmuramyl-alanyl-isoglutaminyl-(3'-iodo-4'-azidophenylalanine) methyl ester
- IUPAC
- methyl (2S)-2-[[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(4-azido-3-iodophenyl)propanoate
- English name
- N-acetylmuramyl-alanyl-isoglutaminyl-(3'-iodo-4'-azidophenylalanine) methyl ester
- Molecular weight
- 0
Names & synonyms
AI-Mdp111364-35-3N-Acetylmuramyl-alanyl-isoglutaminyl-(3'-iodo-4'-azidophenylalanine) methyl esterRefChem:162772DTXSID309121223-O-[(4S,7R,10S)-4-[(4-Azido-3-iodophenyl)methyl]-6,9,12-trihydroxy-7-(3-hydroxy-3-iminopropyl)-10-methyl-3-oxo-2-oxa-5,8,11-triazatetradeca-5,8,11-trien-13-yl]-2-deoxy-2-[(1-hydroxyethylidene)amino]-alpha-D-glucopyranose3-O-{4-[(4-Azido-3-iodophenyl)methyl]-6,9,12-trihydroxy-7-(3-hydroxy-3-iminopropyl)-10-methyl-3-oxo-2-oxa-5,8,11-triazatetradeca-5,8,11-trien-13-yl}-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranoseL-Phenylalanine, N-(N2-(N-(N-acetylmuramoyl)-L-alanyl)-D-alpha-glutaminyl)-4-azido-3-iodo-, methyl ester
Database identifiers
- CAS
111364-35-3- PubChem CID
- 130673
- DTXSID
DTXSID30912122
Properties
Computed structural propertiesFilling in
- XLogP
- -0.5
- Topological polar surface area
- 279 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 18
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,270
Related reactions
0 records
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Compound notes
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