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Fiduxosin

CAT: 0572-TRC-F335540-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F335540-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
208993-54-8
Synonyms
Fiduxosin
Hazard Statement
No Data Available
Smiles
COc1cccc2OC[C@H]3CN(CCCCN4C(=O)Nc5c(sc6ncc(nc56)c7ccccc7)C4=O)C[C@H]3c12
Molecular Formula
C30 H29 N5 O4 S
Molecular Weight
555.647
InChI
InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1
Additionnal Information
IUPAC name: 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-8-phenyl-1H-pyrazino[3,4]thieno[1,3-b]pyrimidine-2,4-dione
Shipping Conditions
Room Temperature

Chemical Information

Fiduxosin

Fiduxosin is a small molecule drug. Fiduxosin has a monoisotopic molecular weight of 555.19 Da.

CAS Number208993-54-8
PubChem CID172307
IUPAC Name5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
Molecular FormulaC30H29N5O4S
Molecular Weight555.6
XLogP4.2
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity936
SMILES
COC1=CC=CC2=C1[C@@H]3CN(C[C@@H]3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O
InChI
InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1
InChIKey
WDTAYDBPNYFWDR-WOJBJXKFSA-N
Chemical Structure
2D Structure
2D structure of Fiduxosin
CAS: 208993-54-8
CID: 172307
Formula: C30H29N5O4S
MW: 555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.6
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass555.19402560
Monoisotopic Mass555.19402560
Topological Polar Surface Area125 Ų
Heavy Atom Count40
Formal Charge0
Complexity936
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T11286-01Fiduxosin
sc-497514Fiduxosin-d6
T69927-01Fiduxosin hydrochloride
HY-U00399AFiduxosin (hydrochloride)

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