S0456

CAT: 0013-GTR19292898-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19292898-01Size:10 mg

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Description

S0456 is a near-infrared fluorescent dye targeting the folate receptor (FR), used to synthesize the imaging agent Pafolacianine. With excitation/emission at 788/800 nm, it enables specific tumor visualization in preclinical in vivo and in vitro optical imaging research.

CAS Number

1252007-83-2

Molecular Weight

953.44

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

3,3-dimethyl-2-(2-(2-chloro-3-(2-(1,3-dihydro-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2h-indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-5-sulfo-1-(4-sulfobutyl)-3h-indolium hydroxide, innersalt, trisodium salt

CAS Number	1252007-83-2
PubChem CID	16088101
IUPAC Name	trisodium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
Molecular Formula	C38H44ClN2Na3O12S4
Molecular Weight	953.5
Topological Polar Surface Area	269
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Heavy Atom Count	60
Formal Charge	0
Complexity	1940

SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]

InChI

InChI=1S/C38H47ClN2O12S4.3Na/c1-37(2)30-24-28(56(48,49)50)14-16-32(30)40(20-5-7-22-54(42,43)44)34(37)18-12-26-10-9-11-27(36(26)39)13-19-35-38(3,4)31-25-29(57(51,52)53)15-17-33(31)41(35)21-6-8-23-55(45,46)47;;;/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53);;;/q;3*+1/p-3

InChIKey

RNYJFPBIWHZDBN-UHFFFAOYSA-K

Chemical Structure

2D Structure

CAS: 1252007-83-2

CID: 16088101

Formula: C38H44ClN2Na3O12S4

MW: 953.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	953.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Exact Mass	952.1158701
Monoisotopic Mass	952.1158701
Topological Polar Surface Area	269 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1940
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
C8298-1	S0456

S0456

Chemical Information

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