Basic information
- CAS
34291-02-6- Standard SMILES
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O- InChIKey
XEQLFNPSYWZPOW-UHFFFAOYSA-N- Molecular formula
- C21H41N5O12
- Average molar mass
- 555.6 g/mol
- Monoisotopic mass
- 555.27517176
Names & identifiers
- Preferred name
- 4-Amino-n-{5-amino-4-[(2,6-diamino-2,6-dideoxyhexopyranosyl)oxy]-2-hydroxy-3-(pentofuranosyloxy)cyclohexyl}-2-hydroxybutanamide
- IUPAC
- 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
- English name
- BUTIROSIN A
- Molecular formula
- C21H41N5O12
- Molecular weight
- 555.58
Names & synonyms
4-amino-n-{5-amino-4-[(2,6-diamino-2,6-dideoxyhexopyranosyl)oxy]-2-hydroxy-3-(pentofuranosyloxy)cyclohexyl}-2-hydroxybutanamideBUTIROSIN AambuyrosinaButyrosin AButriosin Aambutyrosinabutirosin a from bacillus vitellinus-xylofuranosyl-(1-5))-n(sup1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-N1-[(S)-4-Amino-2-hydroxy-1-oxobutyl]-4-O-(2,6-diamino-2,6-dideoxy-α-D-glucopyranosyl)-5-O-(β-D-xylofuranosyl)-2-deoxy-D-streptamine4-O-(2,6-Diamino-2,6-dideoxy-α-D-glucopyranosyl)-5-O-(β-D-xylofuranosyl)-N1-[(2S)-4-amino-2-hydroxy-1-oxobutyl]-2-deoxy-D-streptamineD-Streptamine, O-2,6-diamino-2,6-dideoxy-α-D-glucopyranosyl-(1→4)-O-[β-D-xylofuranosyl-(1→5)]-N1-[(2S)-4-amino-2-hydroxy-1-oxobutyl]-2-deoxy-
Database identifiers
- CAS
34291-02-6、34291-03-7- PubChem CID
- 2485
Properties
Computed structural properties
- XLogP
- -7.3
- Topological polar surface area
- 312 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 772
Physicochemical properties
- alpha
- 25 · D25 +26° (c = 1.46 in water)
- Boiling point
- 624.91 °C · 624.91°C (rough estimate)
- Density
- 1.3764 · 1.3764 (rough estimate)
- refractive index
- 1.75 · 1.7500 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 5.6 · pKa (water): 5.6, 7.3, 8.7, 9.8(at 25℃)
- FDA UNII
- 285798 GUS5 · 285798GUS5
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 312 · H312-H360-H302-H332
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
- Hazard Codes
- T
- Risk Statements
- 61 · 61-20/21/22
- Safety Statements
- 53 · 53-22-36/37/39-45
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- WK2302000
- risk_code
- 61-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- hazard_code
- T
- safety_code
- 53-22-36/37/39-45
- Hazard statements
- H312-H360-H302-H332
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Chemistry & industry
Suppliers4 total
北京华美互利生物化工010-56205725 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海瀚香生物科技有限公司17754423994 · [email protected]
Additional notes
DefinitionChEBI: A butirosin that consists of neamine in which is substituted at position 2 by a beta-D-xylofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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