CID 118753618

Chembl3544867

Structural Information

Molecular Formula
C10H13N4O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=C(C=NN3)C(=O)NC2=O)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(2-11-13-8)9(16)12-10(14)17/h2,5-7,15H,1,3H2,(H,11,13)(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1
InChIKey
MQUCTOVROBQKHW-RRKCRQDMSA-N
Compound name
[(2R,3S,5R)-5-(4,6-dioxo-1H-pyrazolo[3,4-d]pyrimidin-7-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

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05438 171.6
[M+Na]+ 371.03632 179.6
[M-H]- 347.03982 169.0
[M+NH4]+ 366.08092 179.2
[M+K]+ 387.01026 177.9
[M+H-H2O]+ 331.04436 162.7
[M+HCOO]- 393.04530 188.0
[M+CH3COO]- 407.06095 198.0
[M+Na-2H]- 369.02177 171.3
[M]+ 348.04655 172.5
[M]- 348.04765 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.