CID 452943

68245-92-1

Structural Information

Molecular Formula
C10H14FN5O10P2
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)F)N
InChI
InChI=1S/C10H14FN5O10P2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-5(17)6(26-28(21,22)23)3(25-9)1-24-27(18,19)20/h2-3,5-6,9,17H,1H2,(H2,12,14,15)(H2,18,19,20)(H2,21,22,23)/t3-,5-,6-,9-/m1/s1
InChIKey
FWZDRSVQWVESFS-UUOKFMHZSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

445.02 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.02728 188.7
[M+Na]+ 468.00922 193.3
[M-H]- 444.01272 183.8
[M+NH4]+ 463.05382 191.8
[M+K]+ 483.98316 195.3
[M+H-H2O]+ 428.01726 176.8
[M+HCOO]- 490.01820 207.2
[M+CH3COO]- 504.03385 220.8
[M+Na-2H]- 465.99467 190.1
[M]+ 445.01945 189.6
[M]- 445.02055 189.6
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.