CID 5311303

101204-49-3

Structural Information

Molecular Formula
C11H17N5O9P2
SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1
InChIKey
CCPLITQNIFLYQB-XLPZGREQSA-N
Compound name
[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

190
References

271
Patents

425.05014 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.05742 185.7
[M+Na]+ 448.03936 189.4
[M+NH4]+ 443.08396 184.7
[M+K]+ 464.01330 197.2
[M-H]- 424.04286 181.1
[M+Na-2H]- 446.02481 183.6
[M]+ 425.04959 183.8
[M]- 425.05069 183.8
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

patents stripe