CID 135514512

Chembl179661

Structural Information

Molecular Formula
C26H41N4O10PS2
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=CC3=C2N=C(NC3=O)N)OC)O
InChI
InChI=1S/C26H41N4O10PS2/c1-25(2,3)22(33)42-12-10-37-41(35,38-11-13-43-23(34)26(4,5)6)39-14-16-17(31)18(36-7)21(40-16)30-9-8-15-19(30)28-24(27)29-20(15)32/h8-9,16-18,21,31H,10-14H2,1-7H3,(H3,27,28,29,32)/t16-,17-,18-,21-/m1/s1
InChIKey
MBPWZYXTTGUSET-NEYJZJCJSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-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

14
Patents

664.2002 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.20748 247.0
[M+Na]+ 687.18942 246.8
[M-H]- 663.19292 246.7
[M+NH4]+ 682.23402 245.7
[M+K]+ 703.16336 247.8
[M+H-H2O]+ 647.19746 239.9
[M+HCOO]- 709.19840 251.7
[M+CH3COO]- 723.21405 263.1
[M+Na-2H]- 685.17487 245.4
[M]+ 664.19965 258.5
[M]- 664.20075 258.5
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