Bleomycin A2 sulfate

CAS 41432-97-7  ·  C₅₅H₈₅N₁₇O₂₅S₄  ·  MW 1512.6 g/mol

Caricamento molecola...
Modello 3D Bleomycin A2 sulfate, CAS 41432-97-7, formula molecolare C₅₅H₈₅N₁₇O₂₅S₄, massa molare 1512.6 g/mol
Informazioni su Bleomycin A2 sulfate

Bleomycin A2 sulfate è un composto chimico registrato con il numero CAS 41432-97-7, con formula bruta C₅₅H₈₅N₁₇O₂₅S₄, e massa molare di 1512.6 g/mol.

La molecola contiene 186 atomi collegati da 190 legami chimici. Il nome sistematico IUPAC completo di questo composto è 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;hydrogen sulfate. Il modello 3D interattivo qui sopra permette di visualizzare la disposizione spaziale degli atomi — puoi ruotarlo con il mouse, zoomare con la rotellina e passare tra le modalità di visualizzazione scheletro / Ball & Stick / Space Fill.

Dal punto di vista delle proprietà chimico-fisiche, superficie polare PSA = 770 Ų, 21 donatori e 35 accettori di legami a idrogeno. Questi parametri sono fondamentali per valutare la biodisponibilità e l'interazione con le biomolecole.

I dati chimici di questo composto provengono da PubChem (NIH NLM NCBI), uno dei più grandi database chimici al mondo. Tutte le informazioni sono aggiornate automaticamente e arricchite con le traduzioni delle indicazioni di pericolo GHS conformi al Regolamento CLP (CE 1272/2008). Il modello 3D interattivo e le immagini del visualizzatore sono protetti dal diritto d’autore (© MolGod.org) — condizioni d’uso: molgod.org/copyright/.

Proprietà chimico-fisiche
Molecular formulaC₅₅H₈₅N₁₇O₂₅S₄
Molar mass1512.6 g/mol
IUPAC3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;hydrogen sulfate
SMILESCC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-]
InChIKeyWUIABRMSWOKTOF-OYALTWQYSA-N
logP (XLogP3)—
PSA770 Ų
HBD / HBA21 / 35
PubChem CIDCID 9812642 ↗
Letteratura scientifica

Brak articles naukowych dla CAS 41432-97-7 w PubMed / OpenAlex / Semantic Scholar.

Sinonimi
Bleomycin A2 sulfate · 41432-97-7 · UNII-U4S5LQV9S2 · U4S5LQV9S2 · Bleomycinamide, n1-(3-(dimethylsulfonio)propyl)-, sulfate (1:1) (Salt) · RefChem:120638 · DTXCID70116844 · orb1907324 · SCHEMBL31497404 · AKOS040758960 · T65016 · Q27290685
Fonti dei dati
Molecole correlate
📜 Licenza e provenienzaPREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 / ETKDGv3 + wspolrzedne losowe conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/9812642
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Bleomycin A2 sulfate (CAS 41432-97-7), C₅₅H₈₅N₁₇O₂₅S₄ - 3D ball-and-stick molecular model, engraved element symbols (C H N O S), MolGod STL previewScarica immagine

MG-STL-41432-97-7-ENGRAVED · 2,298,182 △ · 110 MB · SHA-256 0dfa2ca005e16fdf

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Bleomycin A2 sulfate (CAS 41432-97-7), C₅₅H₈₅N₁₇O₂₅S₄ - 3D ball-and-stick molecular model, MolGod STL previewScarica immagine

MG-STL-41432-97-7-NORMAL · 79,584 △ · 4 MB · SHA-256 0786a6e59c0a5f0e

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Modello
Bleomycin A2 sulfate · 41432-97-7
InChIKey
WUIABRMSWOKTOF-OYALTWQYSA-N
Licenza
CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione
MolGod Scientific — Bleomycin A2 sulfate (CAS 41432-97-7)
Scheda di licenza e provenienza
Bleomycin A2 sulfate (CAS 41432-97-7) →
Scheda molecolare MolGod
Bleomycin A2 sulfate →
Dati di origine
PubChem CID 9812642 ↗
Informazioni sul modello
STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-14
SHA-256 (STL)
0786a6e59c0a5f0ebb7016f19d174e3bc5100b67ed6d90504862a8d5ce3fd285
MD5 (STL)
fa5e41531ab38ea9d2bc442b60bb83be
Identificativo del modello
MG-STL-41432-97-7
Trasformazione
Mesh a sfere e bastoncini MolGod Scientific
Modifiche
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
non ancora pubblicato

Questa licenza si applica alla mesh STL creata da MolGod, non automaticamente al materiale di origine di terzi.

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