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AF488 DBCO

CAT: 0926-CRB7008011-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CRB7008011-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1304143-17-6
Synonyms
AFDye 488 DBCO
Smiles
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C (=O) CCNC (=O) C4=CC (=C (C=C4) C5=C6C=CC (=N) C (=C6OC7=C5C=CC (=C7S (=O) (=O) O) N) S (=O) (=O) O) C (=O) O
Molecular Formula
C39H28N4O11S2
Molecular Weight
792.8 g/mol
Controlled
No

Chemical Information

AFDye-488-DBCO
CAS Number1304143-17-6
PubChem CID155887619
IUPAC Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]benzoic acid
Molecular FormulaC39H28N4O11S2
Molecular Weight792.8
XLogP2.3
Topological Polar Surface Area271
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count56
Formal Charge0
Complexity2040
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)C4=CC(=C(C=C4)C5=C6C=CC(=N)C(=C6OC7=C5C=CC(=C7S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C39H28N4O11S2/c40-29-15-13-26-33(27-14-16-30(41)37(56(51,52)53)35(27)54-34(26)36(29)55(48,49)50)25-12-11-23(19-28(25)39(46)47)38(45)42-18-17-32(44)43-20-24-7-2-1-5-21(24)9-10-22-6-3-4-8-31(22)43/h1-8,11-16,19,40H,17-18,20,41H2,(H,42,45)(H,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
BNVKILBVLFUYQW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AFDye-488-DBCO
CAS: 1304143-17-6
CID: 155887619
Formula: C39H28N4O11S2
MW: 792.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight792.8
XLogP32.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass792.11960007
Monoisotopic Mass792.11960007
Topological Polar Surface Area271 Ų
Heavy Atom Count56
Formal Charge0
Complexity2040
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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