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Diquafosol

CAT: 1596-AR-D01979-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01979-02Size:25 Units
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CAS Number
59985-21-6
Synonyms
Uridine 5'- (Pentahydrogen Tetraphosphate), P'''?5'-Ester with Uridine Sodium Salt; P1, P4-Diuridine 5'-Tetraphosphate; Diquafosol
Molecular Formula
C18H26N4O23P4
Molecular Weight
790.32
API Name
Diquafosol

Chemical Information

Diquafosol

P(1),P(4)-bis(uridin-5'-yl) tetraphosphate is a pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P1- and P4-positions. It has a role as a P2Y2 receptor agonist and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-tetraphosphate.

CAS Number59985-21-6
PubChem CID148197
IUPAC Name[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Molecular FormulaC18H26N4O23P4
Molecular Weight790.3
XLogP-9.1
Topological Polar Surface Area394
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count14
Heavy Atom Count49
Formal Charge0
Complexity1490
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)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)O
InChI
InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
NMLMACJWHPHKGR-NCOIDOBVSA-N
Chemical Structure
2D Structure
2D structure of Diquafosol
CAS: 59985-21-6
CID: 148197
Formula: C18H26N4O23P4
MW: 790.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight790.3
XLogP3-9.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count14
Exact Mass789.99383108
Monoisotopic Mass789.99383108
Topological Polar Surface Area394 Ų
Heavy Atom Count49
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-B0606ADiquafosol
GTR19167621-01Diquafosol tetrasodium
OR1022850-01Diquafosol (Tetrasodium)
RM-D170601-01Diquafosol Impurity A
RM-D170600-01Diquafosol Sodium
010844Diquafosol, Sodium Salt
RM-D170673-01Diquafosol Impurity 47
RM-D170647-01Diquafosol Impurity 21
RM-D170635-01Diquafosol Impurity 9
RM-D170665-01Diquafosol Impurity 39

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