CID 3011781

F-ara-tad

Structural Information

Molecular Formula
C18H25FN8O13P2S
SMILES
C1=C(NN(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)F)O)O)O)C(=O)N
InChI
InChI=1S/C18H25FN8O13P2S/c19-9-11(28)7(38-17(9)26-5-24-10-14(20)22-4-23-16(10)26)1-36-41(32,33)40-42(34,35)37-2-8-12(29)13(30)18(39-8)27-25-6(3-43-27)15(21)31/h3-5,7-9,11-13,17-18,25,28-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7?,8-,9?,11?,12-,13-,17?,18-/m1/s1
InChIKey
NIFIFAQFEAQGPI-JENMHOPUSA-N
Compound name
[[5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-3H-thiadiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

674.0721 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.07938 232.1
[M+Na]+ 697.06132 237.8
[M-H]- 673.06482 225.9
[M+NH4]+ 692.10592 232.5
[M+K]+ 713.03526 240.9
[M+H-H2O]+ 657.06936 218.5
[M+HCOO]- 719.07030 234.1
[M+CH3COO]- 733.08595 237.8
[M+Na-2H]- 695.04677 220.9
[M]+ 674.07155 233.4
[M]- 674.07265 233.4
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