AR-C 66096 Tetrasodium

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CAT#:0926-VFA78274-01Size:1 mg

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CAS Number

145782-74-7

Smiles

CCCSC1=NC (=C2C (=N1) N (C=N2) C3C (C (C (O3) COP (=O) ([O-]) OP (=O) (C (F) (F) P (=O) ([O-]) [O-]) [O-]) O) O) N.[Na+].[Na+].[Na+].[Na+]

Molecular Formula

C14H18F2N5Na4O12P3S

Molecular Weight

703.26 g/mol

Controlled

Chemical Information

AR-C 66096 tetrasodium salt

CAS Number	145782-74-7
PubChem CID	90488830
IUPAC Name	tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[difluoro(phosphonato)methyl]phosphinate
Molecular Formula	C14H18F2N5Na4O12P3S
Molecular Weight	703.26
Topological Polar Surface Area	307
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	10
Heavy Atom Count	41
Formal Charge	0
Complexity	941

SMILES

CCCSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(F)(F)P(=O)([O-])[O-])[O-])O)O)N.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C14H22F2N5O12P3S.4Na/c1-2-3-37-13-19-10(17)7-11(20-13)21(5-18-7)12-9(23)8(22)6(32-12)4-31-36(29,30)33-35(27,28)14(15,16)34(24,25)26;;;;/h5-6,8-9,12,22-23H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,17,19,20)(H2,24,25,26);;;;/q;4*+1/p-4/t6-,8-,9-,12-;;;;/m1..../s1

InChIKey

IETVOLFQZIGNAQ-HVYRMSERSA-J

Chemical Structure

2D Structure

CAS: 145782-74-7

CID: 90488830

Formula: C14H18F2N5Na4O12P3S

MW: 703.26

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	703.26
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	10
Exact Mass	702.94443665
Monoisotopic Mass	702.94443665
Topological Polar Surface Area	307 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	941
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	5
Compound Is Canonicalized	Yes

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T5036-01	Cangrelor tetrasodium
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AR-C 66096 Tetrasodium

Chemical Information

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