CID 509504

L-dda-prodrug

Structural Information

Molecular Formula
C17H25N5O3S
SMILES
CC(C)(C)C(=O)SCCOC[C@H]1CC[C@H](O1)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C17H25N5O3S/c1-17(2,3)16(23)26-7-6-24-8-11-4-5-12(25-11)22-10-21-13-14(18)19-9-20-15(13)22/h9-12H,4-8H2,1-3H3,(H2,18,19,20)/t11-,12+/m1/s1
InChIKey
TXLPWNWQMQGRCR-NEPJUHHUSA-N
Compound name
S-[2-[[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.16782 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17510 191.4
[M+Na]+ 402.15704 199.5
[M-H]- 378.16054 195.0
[M+NH4]+ 397.20164 201.9
[M+K]+ 418.13098 196.9
[M+H-H2O]+ 362.16508 183.8
[M+HCOO]- 424.16602 202.7
[M+CH3COO]- 438.18167 216.7
[M+Na-2H]- 400.14249 190.0
[M]+ 379.16727 197.5
[M]- 379.16837 197.5
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.