Einecs 259-391-3

HCID 73615

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Basic information

CAS: 54911-32-9
Standard SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O=S(=O)(O)O
InChIKey: STOAZZFOPVGXEX-WEEDGXOWSA-N
Molecular formula: C29H57N5O22S
Average molar mass: 859.9 g/mol
Monoisotopic mass: 859.32158964

Names & identifiers

Preferred name: Einecs 259-391-3
IUPAC: (2R,3S,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;sulfuric acid

Names & synonyms

EINECS 259-391-3NSC 174120d-Streptamine, O-2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranosyl-(1.4)-O-(O-alpha-D-mannopyranosyl-(1.4)-O-2,6-diamino-2,6-dideoxy-beta-l-idopyranosyl-(1.3)-beta-D-ribofuranosyl-(1.5))-2-deoxy-, sulfate (salt)NS00120924a-D-Ribo-hexopyranoside, (1S,2S,3R,4S,6R)-4,6-diamino-3-hydroxy-2-[[O-a-D-mannopyranosyl-(1(R)4)-O-2,6-diamino-2,6-dideoxy-b-L-idopyranosyl-(1(R)3)-b-D-ribofuranosyl]oxy]cyclohexyl 2-amino-2,3-dideoxy-, sulfate (1:1) (salt)

Database identifiers

CAS: 54911-32-9
PubChem CID: 73615

Properties

Computed structural properties

Topological polar surface area: 489 Å²
Hydrogen bond donors: 17
Hydrogen bond acceptors: 27
Rotatable bonds: 12
Heavy atoms: 57
Formal charge: 0
Complexity: 1,210

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