CID 439708

Schembl19857088

Structural Information

Molecular Formula
C24H41N8O17P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCN)O
InChI
InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1
InChIKey
RUWSXZUPLIXLGD-UXYNFSPESA-N
Compound name
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-aminopropanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

254
Patents

838.15234 Da
Monoisotopic Mass

-8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.15962 259.1
[M+Na]+ 861.14156 263.0
[M-H]- 837.14506 257.7
[M+NH4]+ 856.18616 259.7
[M+K]+ 877.11550 259.0
[M+H-H2O]+ 821.14960 242.9
[M+HCOO]- 883.15054 260.8
[M+CH3COO]- 897.16619 264.0
[M+Na-2H]- 859.12701 263.2
[M]+ 838.15179 261.4
[M]- 838.15289 261.4
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