Diquafosol tetrasodium

C18H22N4Na4O23P4CAS 211427-08-6878.23 g/mol

Open in Covalent MOL file
NONHOOOPOO−OPOO−OPOO−OPOO−OONONHOOHHOOHHONa+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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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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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.

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Elsewhere

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