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Polyoxin A

CAT: 0013-GTR19256076-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256076-01Size:50 mg
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Description
Polyoxin A is a nucleoside-based antifungal antibiotic.
CAS Number
19396-03-3
Field of Research
Infectious Disease & Virology
Smiles
C ([C@@H] (NC ([C@H] ([C@@H] ([C@H] (COC (N) =O) O) O) N) =O) [C@]1 (O[C@H] ([C@H] (O) [C@@H]1O) N2C=C (CO) C (=O) NC2=O) [H]) (=O) N3[C@H] (C (O) =O) /C (=C\C) /C3
Molecular Formula
C23H32N6O14
Molecular Weight
616.532
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Polyoxin A
CAS Number19396-03-3
PubChem CID6440960
IUPAC Name(2S,3Z)-1-[(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
Molecular FormulaC23H32N6O14
Molecular Weight616.5
XLogP-8.3
Topological Polar Surface Area325
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity1220
SMILES
C/C=C\1/CN([C@@H]1C(=O)O)C(=O)[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)CO)O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N
InChI
InChI=1S/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/b7-2-/t9-,10-,11-,12-,13+,14-,15+,16+,20+/m0/s1
InChIKey
PQAGMWMKVWTHJU-ATETYRDMSA-N
Chemical Structure
2D Structure
2D structure of Polyoxin A
CAS: 19396-03-3
CID: 6440960
Formula: C23H32N6O14
MW: 616.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.5
XLogP3-8.3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Exact Mass616.19764972
Monoisotopic Mass616.19764972
Topological Polar Surface Area325 Ų
Heavy Atom Count43
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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