CID 164908

Adenylyl-3'-5'-phospho-uridine-3'-monophosphate

Structural Information

Molecular Formula
C19H25N7O15P2
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CO)OP(=O)(O)O)O
InChI
InChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
InChIKey
FZCSEXOMUJFOHQ-KPKSGTNCSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

52
Patents

653.0884 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.09568 221.8
[M+Na]+ 676.07762 225.8
[M-H]- 652.08112 214.4
[M+NH4]+ 671.12222 221.0
[M+K]+ 692.05156 224.9
[M+H-H2O]+ 636.08566 208.0
[M+HCOO]- 698.08660 222.9
[M+CH3COO]- 712.10225 227.1
[M+Na-2H]- 674.06307 211.0
[M]+ 653.08785 217.3
[M]- 653.08895 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe