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Fluorescein-DBCO

CAT: 0607-BA2414-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2414-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2054339-00-1
Form
A solid
Molecular Formula
C39H27N3O6S
Molecular Weight
665.71
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

Fluorescein-DBCO
CAS Number2054339-00-1
PubChem CID123132046
IUPAC Name1-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
Molecular FormulaC39H27N3O6S
Molecular Weight665.7
XLogP5.6
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count49
Formal Charge0
Complexity1320
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O
InChI
InChI=1S/C39H27N3O6S/c43-27-12-15-31-34(20-27)47-35-21-28(44)13-16-32(35)39(31)30-14-11-26(19-29(30)37(46)48-39)41-38(49)40-18-17-36(45)42-22-25-7-2-1-5-23(25)9-10-24-6-3-4-8-33(24)42/h1-8,11-16,19-21,43-44H,17-18,22H2,(H2,40,41,49)
InChIKey
FGEDVMJBPDYXLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fluorescein-DBCO
CAS: 2054339-00-1
CID: 123132046
Formula: C39H27N3O6S
MW: 665.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight665.7
XLogP35.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass665.16205676
Monoisotopic Mass665.16205676
Topological Polar Surface Area152 Ų
Heavy Atom Count49
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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