CID 135409667

Chembl367140

Structural Information

Molecular Formula
C25H40N5O10PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)OC)O
InChI
InChI=1S/C25H40N5O10PS2/c1-24(2,3)21(33)42-10-8-37-41(35,38-9-11-43-22(34)25(4,5)6)39-12-14-16(31)17(36-7)20(40-14)30-13-27-15-18(30)28-23(26)29-19(15)32/h13-14,16-17,20,31H,8-12H2,1-7H3,(H3,26,28,29,32)/t14-,16-,17-,20-/m1/s1
InChIKey
FLLQQHLQLHXJSC-WVSUBDOOSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

665.19543 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.20271 245.7
[M+Na]+ 688.18465 245.8
[M-H]- 664.18815 244.7
[M+NH4]+ 683.22925 243.2
[M+K]+ 704.15859 246.9
[M+H-H2O]+ 648.19269 238.6
[M+HCOO]- 710.19363 249.6
[M+CH3COO]- 724.20928 262.9
[M+Na-2H]- 686.17010 234.1
[M]+ 665.19488 257.0
[M]- 665.19598 257.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe