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8-Chloroadenosine-5'-triphosphate sodium

CAT: 0013-GTR19229911Size: 2700 ugDry Ice: NoHazardous: No
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CAT#:0013-GTR19229911Size:2700 ug
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Description
8-Chloro ATP is a bioactive metabolite of the anticancer agent 8-chloro cAMP. It accumulates in cells, depleting endogenous ATP and inhibiting RNA synthesis and topoisomerase IIα activity, as demonstrated in studies using human multiple myeloma and K562 leukemia cell lines.
CAS Number
793671-47-3
Field of Research
Molecular Biology
Smiles
O[C@@H]1[C@@H] (COP (OP (OP ([O-]) ([O-]) =O) ([O-]) =O) ([O-]) =O) O[C@@H] (N2C3=NC=NC (N) =C3N=C2Cl) [C@@H]1O.[Na+].[Na+].[Na+].[Na+]
Molecular Formula
C10H11ClN5O13P3.4Na
Molecular Weight
629.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

8-Cl-ATP
CAS Number793671-47-3
PubChem CID56846240
IUPAC Nametetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Molecular FormulaC10H11ClN5Na4O13P3
Molecular Weight629.55
Topological Polar Surface Area290
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity808
SMILES
C1=NC(=C2C(=N1)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C10H15ClN5O13P3.4Na/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21);;;;/q;4*+1/p-4/t3-,5-,6-,9-;;;;/m1..../s1
InChIKey
BIFUJGGPLKGBNZ-ZVQJTLEUSA-J
Chemical Structure
2D Structure
2D structure of 8-Cl-ATP
CAS: 793671-47-3
CID: 56846240
Formula: C10H11ClN5Na4O13P3
MW: 629.55
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight629.55
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Exact Mass628.8845512
Monoisotopic Mass628.8845512
Topological Polar Surface Area290 Ų
Heavy Atom Count36
Formal Charge0
Complexity808
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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