CID 501532

3'-fluoro-3'-deoxycytidine-5'-triphosphate

Structural Information

Molecular Formula
C9H15FN3O13P3
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)O
InChI
InChI=1S/C9H15FN3O13P3/c10-6-4(3-23-28(19,20)26-29(21,22)25-27(16,17)18)24-8(7(6)14)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey
FJLMXGVLUAYZSC-XVFCMESISA-N
Compound name
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

484.98016 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.98744 191.6
[M+Na]+ 507.96938 196.3
[M-H]- 483.97288 188.7
[M+NH4]+ 503.01398 191.9
[M+K]+ 523.94332 190.9
[M+H-H2O]+ 467.97742 178.2
[M+HCOO]- 529.97836 194.8
[M+CH3COO]- 543.99401 226.9
[M+Na-2H]- 505.95483 195.1
[M]+ 484.97961 181.7
[M]- 484.98071 181.7
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

patents stripe