Diquafosol Sodium

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₈H₂₂N₄Na₄O₂₃P₄

Molecular Weight

878.2 g/mol

InChI Key

OWTGMPPCCUSXIP-FNXFGIETSA-J

1 2D Structure

Diquafosol Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetrasodium;[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate

2.1.2 InChI

InChI=1S/C18H26N4O23P4.4Na/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);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1

2.1.3 InChI Key

OWTGMPPCCUSXIP-FNXFGIETSA-J

2.1.4 Canonical SMILES

C1=CN(C(=O)N=C1[O-])C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=NC4=O)[O-])O)O)O)O.[Na+].[Na+].[Na+].[Na+]

2.1.5 Isomeric SMILES

C1=CN(C(=O)N=C1[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(=NC4=O)[O-])O)O)O)O.[Na+].[Na+].[Na+].[Na+]

2.2 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂N₄Na₄O₂₃P₄
Molecular Weight	878.2 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	14
Exact Mass	877.9216081 g/mol
Monoisotopic Mass	877.9216081 g/mol
Topological Polar Surface Area	412 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1500
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5