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A-85783

CAT: 0013-GTR19245391-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19245391-01Size:100 mg
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Description
A-85783 is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
161395-33-1
Smiles
O=C (N1C=C (C (C (C=C2) =C3N2[C@@H] (C4=CC=CN=C4) SC3) =O) C5=C1C=C (C6=CC=C (F) C=C6) C=C5) N (C) C
Molecular Formula
C29H23FN4O2S
Molecular Weight
510.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 85783.0

a platelet activating factor antagonist; structure in first source

CAS Number161395-33-1
PubChem CID9957997
IUPAC Name6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide
Molecular FormulaC29H23FN4O2S
Molecular Weight510.6
XLogP4.6
Topological Polar Surface Area85.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity852
SMILES
CN(C)C(=O)N1C=C(C2=C1C=C(C=C2)C3=CC=C(C=C3)F)C(=O)C4=C5CS[C@@H](N5C=C4)C6=CN=CC=C6
InChI
InChI=1S/C29H23FN4O2S/c1-32(2)29(36)34-16-24(22-10-7-19(14-25(22)34)18-5-8-21(30)9-6-18)27(35)23-11-13-33-26(23)17-37-28(33)20-4-3-12-31-15-20/h3-16,28H,17H2,1-2H3/t28-/m1/s1
InChIKey
YGUVFPOGHIKVPP-MUUNZHRXSA-N
Chemical Structure
2D Structure
2D structure of A 85783.0
CAS: 161395-33-1
CID: 9957997
Formula: C29H23FN4O2S
MW: 510.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.6
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass510.15257532
Monoisotopic Mass510.15257532
Topological Polar Surface Area85.4 Ų
Heavy Atom Count37
Formal Charge0
Complexity852
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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