PF9 tetrasodium salt

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Description

GPR17 agonist

CAS Number

851265-78-6

Product Name Alternative

Sodium ((2R,3S,4R) -5- (6-amino-2- (phenylethynyl) -9H-purin-9-yl) -3,4-dihydroxytetrahydrofuran-2-yl) methyl triphosphate

Solubility

<10mM in H2O

Smiles

NC1=C (N=CN2C3 ([H]) [C@@] (O) ([H]) [C@@] (O) ([H]) [C@@] (O3) ([H]) COP ([O-]) (OP ([O-]) (OP ([O-]) ([O-]) =O) =O) =O) C2=NC (C#CC4=CC=CC=C4) =N1.[Na+].[Na+].[Na+].[Na+]

Molecular Formula

C18H16N5Na4O13P3

Molecular Weight

695.23

Storage Conditions

Store at -20°C

Physical Properties

Colourless liquid

Chemical Information

PF9 tetrasodium salt

CAS Number	851265-78-6
PubChem CID	90488909
IUPAC Name	tetrasodium;[[[(2R,3S,4R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Molecular Formula	C18H16N5Na4O13P3
Molecular Weight	695.2
Topological Polar Surface Area	290
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	9
Heavy Atom Count	43
Formal Charge	0
Complexity	1060

SMILES

C1=CC=C(C=C1)C#CC2=NC(=C3C(=N2)N(C=N3)C4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C18H20N5O13P3.4Na/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(25)14(24)11(34-18)8-33-38(29,30)36-39(31,32)35-37(26,27)28;;;;/h1-5,9,11,14-15,18,24-25H,8H2,(H,29,30)(H,31,32)(H2,19,21,22)(H2,26,27,28);;;;/q;4*+1/p-4/t11-,14-,15-,18?;;;;/m1..../s1

InChIKey

ONTPGXYSNYMMOK-YEJXUIBNSA-J

Chemical Structure

2D Structure

CAS: 851265-78-6

CID: 90488909

Formula: C18H16N5Na4O13P3

MW: 695.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	695.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	9
Exact Mass	694.95482370
Monoisotopic Mass	694.95482370
Topological Polar Surface Area	290 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	5
Compound Is Canonicalized	Yes

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HY-108649A	MRS2768 (tetrasodium salt)
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256309-01	PPADS tetrasodium salt
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MBS8579926-01	EGTA tetrasodium salt
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ALX-480-004-M250	NADPH . tetrasodium salt
sc-202725B	NADPH tetrasodium salt
38104133-1g	BAPTA tetrasodium salt
GTR19201084	NAADP tetrasodium salt

PF9 tetrasodium salt

Chemical Information

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