CID 5272835

(3-chlorophenyl) [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C18H18ClN2O9P
SMILES
CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3=CC(=CC=C3)Cl)O)O
InChI
InChI=1S/C18H18ClN2O9P/c1-2-4-10-8-21(18(25)20-16(10)24)17-15(23)14(22)13(29-17)9-28-31(26,27)30-12-6-3-5-11(19)7-12/h3,5-8,13-15,17,22-23H,9H2,1H3,(H,26,27)(H,20,24,25)/t13-,14-,15+,17-/m1/s1
InChIKey
QAHKNQSQOGZKGA-PNBKFKSVSA-N
Compound name
(3-chlorophenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.04385 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.05113 195.1
[M+Na]+ 495.03307 204.3
[M-H]- 471.03657 195.1
[M+NH4]+ 490.07767 198.3
[M+K]+ 511.00701 200.0
[M+H-H2O]+ 455.04111 179.3
[M+HCOO]- 517.04205 203.3
[M+CH3COO]- 531.05770 226.6
[M+Na-2H]- 493.01852 191.3
[M]+ 472.04330 193.6
[M]- 472.04440 193.6
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

No patent data available for this compound.