CID 118753104

Chembl3526652

Structural Information

Molecular Formula
C36H49N8O17P3S
SMILES
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)C
InChI
InChI=1S/C36H49N8O17P3S/c1-20-8-7-11-23(21(20)2)43-24-10-6-5-9-22(24)35(49)65-15-14-38-26(45)12-13-39-33(48)30(47)36(3,4)17-58-64(55,56)61-63(53,54)57-16-25-29(60-62(50,51)52)28(46)34(59-25)44-19-42-27-31(37)40-18-41-32(27)44/h5-11,18-19,25,28-30,34,43,46-47H,12-17H2,1-4H3,(H,38,45)(H,39,48)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t25-,28-,29-,30?,34-/m1/s1
InChIKey
PIUWXHGKQDOBPS-OGLMRXNDSA-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] 2-(2,3-dimethylanilino)benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

990.2149 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.222176 290.8
[M+Na]+ 1013.204118 298.6
[M-H]- 989.207624 292.9
[M+NH4]+ 1008.248723 293.5
[M+K]+ 1029.178058 290.7
[M+H-H2O]+ 973.212160 272.9
[M+HCOO]- 1035.213101 293.9
[M+CH3COO]- 1049.228751 296.2
[M+Na-2H]- 1011.189566 298.1
[M]+ 990.21435142 303.7
[M]- 990.21544858 303.7
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

No patent data available for this compound.