chempirical

Diquafosol tetrasodium

C18H22N4Na4O23P4CAS 211427-08-6878.23 g/mol

Open in Covalent MOL file
NOHNOOOPOO−OPOO−OPOO−OPOO−OONONHOHOHOOHOHNa+Na+Na+Na+
AlcoholEtherPhosphate

Properties

Molecular formula
C18H22N4Na4O23P4
Molar mass
878.23 g/mol
Exact mass
877.9216 Da
logP
-18.70Crippen estimate
Polar surface area
415.8 Ų
H-bond donors / acceptors
6 / 23
Rotatable bonds
14
Stereocentres
R, R, S, R, R, S, R, Rin SMILES atom order

Identifiers

CAS number
211427-08-6
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.[Na+].[Na+].[Na+].[Na+]
InChIKey
OWTGMPPCCUSXIP-FNXFGIETSA-J
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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Ins 365

Work with Diquafosol tetrasodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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