CID 136265300

Sodium ((2r,3s,4r,5r)-5-(8-bromo-6-hydroxy-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl diphosphate

Structural Information

Molecular Formula
C10H13BrN4O11P2
SMILES
C1=NC2=C(C(=O)N1)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)Br
InChI
InChI=1S/C10H13BrN4O11P2/c11-10-14-4-7(12-2-13-8(4)18)15(10)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,12,13,18)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey
IOQIJUVWFDSKFZ-UUOKFMHZSA-N
Compound name
[(2R,3S,4R,5R)-5-(8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.92395 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.93123 204.2
[M+Na]+ 528.91317 211.1
[M-H]- 504.91667 202.2
[M+NH4]+ 523.95777 208.7
[M+K]+ 544.88711 205.0
[M+H-H2O]+ 488.92121 199.0
[M+HCOO]- 550.92215 219.2
[M+CH3COO]- 564.93780 220.5
[M+Na-2H]- 526.89862 204.1
[M]+ 505.92340 223.6
[M]- 505.92450 223.6
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.