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]+ 991.22218 290.8
[M+Na]+ 1013.2041 298.6
[M-H]- 989.20762 292.9
[M+NH4]+ 1008.2487 293.5
[M+K]+ 1029.1781 290.7
[M+H-H2O]+ 973.21216 272.9
[M+HCOO]- 1035.2131 293.9
[M+CH3COO]- 1049.2288 296.2
[M+Na-2H]- 1011.1896 298.1
[M]+ 990.21435 303.7
[M]- 990.21545 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.