CID 136961886

Chembl3544865

Structural Information

Molecular Formula
C10H13N4O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=C(C=N2)C(=O)NC(=O)N3)COP(=O)(O)O)O
InChI
InChI=1S/C10H13N4O8P/c15-5-1-7(22-6(5)3-21-23(18,19)20)14-8-4(2-11-14)9(16)13-10(17)12-8/h2,5-7,15H,1,3H2,(H2,18,19,20)(H2,12,13,16,17)/t5-,6+,7+/m0/s1
InChIKey
XSBJZONIFHLOMJ-RRKCRQDMSA-N
Compound name
[(2R,3S,5R)-5-(4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0471 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.054376 171.6
[M+Na]+ 371.036318 179.6
[M-H]- 347.039824 169.0
[M+NH4]+ 366.080923 179.2
[M+K]+ 387.010258 177.9
[M+H-H2O]+ 331.044360 162.7
[M+HCOO]- 393.045301 188.0
[M+CH3COO]- 407.060951 198.0
[M+Na-2H]- 369.021766 171.3
[M]+ 348.04655142 172.5
[M]- 348.04764858 172.5
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.