Denufosol tetrasodium

CAT: 0013-GTR19197786Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19197786Size:25 mg

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Description

Denufosol tetrasodium is a P2Y2 receptor agonist investigated as a potential therapy for cystic fibrosis. It functions by stimulating chloride and fluid secretion in airway epithelia, a mechanism studied in vitro and in clinical trials to improve mucociliary clearance.

CAS Number

318250-11-2

Smiles

[Na].Nc1ccn ([C@H]2C[C@H] (O) [C@@H] (COP (O) (=O) OP (O) (=O) OP (O) (=O) OP (O) (=O) OC[C@H]3O[C@H] ([C@H] (O) [C@@H]3O) n3ccc (=O) [nH]c3=O) O2) c (=O) n1

Molecular Formula

C18H23N5Na4O21P4

Molecular Weight

861.25

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Denufosol Tetrasodium

for treatment of cystic fibrosis

CAS Number	318250-11-2
PubChem CID	10219163
IUPAC Name	tetrasodium;[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Molecular Formula	C18H23N5Na4O21P4
Molecular Weight	861.3
Topological Polar Surface Area	394
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	14
Heavy Atom Count	52
Formal Charge	0
Complexity	1560

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C18H27N5O21P4.4Na/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29;;;;/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29);;;;/q;4*+1/p-4/t8-,9+,10+,13+,14+,15+,16+;;;;/m0..../s1

InChIKey

PASYJVRFGUDDEW-WMUGRWSXSA-J

Chemical Structure

2D Structure

CAS: 318250-11-2

CID: 10219163

Formula: C18H23N5Na4O21P4

MW: 861.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	861.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	14
Exact Mass	860.9426779
Monoisotopic Mass	860.9426779
Topological Polar Surface Area	394 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1560
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
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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T27146	Denufosol tetrasodium
RM-D280000-01	Denufosol
FD159346-01	Diquafosol tetrasodium
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T39095-01	AT-9010 tetrasodium
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HY-19638A-01	Cangrelor (tetrasodium)
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Denufosol tetrasodium

Chemical Information

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