chempirical

Diquafosol

C18H26N4O23P4CAS 59985-21-6790.31 g/mol

Open in Covalent MOL file
ONOHNOOPOOHOPOOHOPOOHOPOOHOONHONOOHOHHOHO
AlcoholEtherPhenolPhosphate

Properties

Molecular formula
C18H26N4O23P4
Molar mass
790.31 g/mol
Exact mass
789.9938 Da
logP
-3.37Crippen estimate
Polar surface area
405.0 Ų
H-bond donors / acceptors
10 / 21
Rotatable bonds
14
Stereocentres
R, R, R, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
59985-21-6
SMILES
O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey
NMLMACJWHPHKGR-NCOIDOBVSA-N
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

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

Names and synonyms

2 names
  • Uridine 5′-(pentahydrogen tetraphosphate), P′′′→5′-ester with uridine
  • P1,P4-Diuridine 5′-tetraphosphate

Work with Diquafosol

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

Uridine triphosphate63-39-891 % similar Uridine diphosphate58-98-087 % similar Udp-arabinose15839-78-879 % similar Uridine monophosphate58-97-976 % similar Disodium ump3387-36-868 % similar Uridine-5′-diphosphate disodium salt27821-45-066 % similar Uridine-5′-triphosphate trisodium salt19817-92-664 % similar Cytidine triphosphate65-47-464 % similar

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

Elsewhere

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