2''-(Adenosine-5'-thiophosphoryl)tobramycin
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Basic information
- CAS
129545-98-8- Standard SMILES
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C2O)C(N)CC1O- InChIKey
PZILKSUBCRXAFI-UHFFFAOYSA-N- Molecular formula
- C28H49N10O14PS
- Average molar mass
- 812.8 g/mol
- Monoisotopic mass
- 812.28880445
Names & identifiers
- Preferred name
- 2''-(Adenosine-5'-thiophosphoryl)tobramycin
- IUPAC
- 2-[[[4-amino-2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
- English name
- 2''-(adenosine-5'-thiophosphoryl)tobramycin
- Molecular formula
- C28H49N10O14PS
- Molecular weight
- 812.786021
Names & synonyms
129545-98-82''-(Adenosine-5'-thiophosphoryl)tobramycinRefChem:79987TbampsD-Streptamine, O-3-amino-3-deoxy-2-O-(P-thio-5'-adenylyl)-α-D-glucopyranosyl-(1→6)-O-[2,6-diamino-2,3,6-trideoxy-α-D-ribo-hexopyranosyl-(1→4)]-2-deoxy-, S- (9CI)
Database identifiers
- CAS
129545-98-8- PubChem CID
- 6913652
Properties
Computed structural propertiesFilling in
- XLogP
- -7
- Topological polar surface area
- 438 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 12
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,300
Physicochemical properties
- Boiling point
- 1094.9 · 1094.9±75.0 °C(Predicted)
- Density
- 2.18 · 2.18±0.1 g/cm3(Predicted)
- pka
- 2.98 · 2.98±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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