CID 503404

[(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-5-[[[(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [(2r,3s,5r)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C29H35FN12O17P2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@@H]([C@H](O[C@H]6N7C=NC8=C(N=CN=C87)N)CO)O)O)O
InChI
InChI=1S/C29H35FN12O17P2/c30-10-2-40(29(48)39-26(10)47)15-1-11(44)13(55-15)4-53-60(49,50)59-21-19(46)14(57-28(21)42-9-38-17-23(32)34-7-36-25(17)42)5-54-61(51,52)58-20-18(45)12(3-43)56-27(20)41-8-37-16-22(31)33-6-35-24(16)41/h2,6-9,11-15,18-21,27-28,43-46H,1,3-5H2,(H,49,50)(H,51,52)(H2,31,33,35)(H2,32,34,36)(H,39,47,48)/t11-,12+,13+,14+,15+,18+,19+,20+,21+,27+,28+/m0/s1
InChIKey
UMPCXTGAEKEZGG-FESPHEFUSA-N
Compound name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.1702 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.17748 243.9
[M+Na]+ 927.15942 249.9
[M-H]- 903.16292 235.3
[M+NH4]+ 922.20402 243.7
[M+K]+ 943.13336 250.9
[M+H-H2O]+ 887.16746 232.2
[M+HCOO]- 949.16840 244.8
[M+CH3COO]- 963.18405 248.0
[M+Na-2H]- 925.14487 226.7
[M]+ 904.16965 246.6
[M]- 904.17075 246.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.