CID 3011785

F-ara-ch2-tad

Structural Information

Molecular Formula
C19H27FN8O12P2S
SMILES
C1=C(NN(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)F)O)O)O)O)C(=O)N
InChI
InChI=1S/C19H27FN8O12P2S/c20-10-12(29)8(39-18(10)27-5-25-11-15(21)23-4-24-17(11)27)1-37-41(33,34)6-42(35,36)38-2-9-13(30)14(31)19(40-9)28-26-7(3-43-28)16(22)32/h3-5,8-10,12-14,18-19,26,29-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8?,9-,10?,12?,13-,14-,18?,19-/m1/s1
InChIKey
JJXCZFVWMPWMAH-KUUJLHRQSA-N
Compound name
[5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-3H-thiadiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.09283 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.10011 233.7
[M+Na]+ 695.08205 239.7
[M-H]- 671.08555 227.5
[M+NH4]+ 690.12665 234.2
[M+K]+ 711.05599 242.6
[M+H-H2O]+ 655.09009 219.9
[M+HCOO]- 717.09103 235.7
[M+CH3COO]- 731.10668 239.4
[M+Na-2H]- 693.06750 222.6
[M]+ 672.09228 235.9
[M]- 672.09338 235.9
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.