chempirical

5-(5-O-Phosphono-β-D-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione

C9H13N2O9PCAS 1157-60-4324.18 g/mol

Open in Covalent MOL file
OPHOHOOONOHNHOOHHO
AlcoholEtherPhenolPhosphate

Properties

Molecular formula
C9H13N2O9P
Molar mass
324.18 g/mol
Exact mass
324.0359 Da
logP
-1.84Crippen estimate
Polar surface area
182.7 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
4
Stereocentres
R, S, R, Sin SMILES atom order

Identifiers

CAS number
1157-60-4
SMILES
O=P(O)(O)OC[C@H]1O[C@@H](c2cnc(O)nc2O)[C@H](O)[C@@H]1O
InChIKey
MOBMOJGXNHLLIR-GBNDHIKLSA-N
InChI
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1

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Names and synonyms

6 names
  • 2,4(1H,3H)-Pyrimidinedione, 5-(5-O-phosphono-β-D-ribofuranosyl)-
  • Uracil, 5-β-D-ribofuranosyl-, 5′-(dihydrogen phosphate)
  • Uracil, 5-β-D-ribofuranosyl-, 5′-phosphate
  • Pseudouridine monophosphate
  • Pseudouridylic acid
  • Pseudouridine 5′-phosphate

Work with 5-(5-O-Phosphono-β-D-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione

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

Pseudouridine1445-07-464 % similar Inosinic acid131-99-747 % similar Polyinosinic acid30918-54-847 % similar Guanosine monophosphate85-32-545 % similar Polycytidylic acid30811-80-443 % similar Cytidine monophosphate63-37-643 % similar Vidarabine phosphate29984-33-640 % similar Adenosine monophosphate61-19-840 % similar

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

Same formula

Uridine monophosphate58-97-9

Elsewhere

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