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ELX-02 sulfate

CAT: 0926-AFC07394-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-AFC07394-01Size:1 mg
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CAS Number
1375073-94-1
Smiles
CC (C1C (C (C (O1) OC2C (C (CC (C2OC3C (C (C (C (O3) C (C) O) O) O) N) N) N) O) O) O) N.OS (=O) (=O) O
Molecular Formula
C19H40N4O14S
Molecular Weight
580.6 g/mol
Controlled
No

Chemical Information

NB-124 sulfate
CAS Number1375073-94-1
PubChem CID71461381
IUPAC Name(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol;sulfuric acid
Molecular FormulaC19H40N4O14S
Molecular Weight580.6
Topological Polar Surface Area345
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity733
SMILES
C[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)[C@@H](C)O)O)O)N)N)N)O)O)O)N.OS(=O)(=O)O
InChI
InChI=1S/C19H38N4O10.H2O4S/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24;1-5(2,3)4/h4-19,24-29H,3,20-23H2,1-2H3;(H2,1,2,3,4)/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-;/m0./s1
InChIKey
BOIAUNVCOPGNOT-STOTURBNSA-N
Chemical Structure
2D Structure
2D structure of NB-124 sulfate
CAS: 1375073-94-1
CID: 71461381
Formula: C19H40N4O14S
MW: 580.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.6
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count6
Exact Mass580.22617314
Monoisotopic Mass580.22617314
Topological Polar Surface Area345 Ų
Heavy Atom Count38
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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