CID 46238517

(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-2-(((((((r)-3-hydroxy-2,2-dimethyl-4-((3-((2-(nicotinoylthio)ethyl)amino)-3-oxopropyl)amino)-4-oxobutoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)tetrahydrofuran-3-yl phosphate

Structural Information

Molecular Formula
C27H39N8O17P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CN=CC=C4)O
InChI
InChI=1S/C27H39N8O17P3S/c1-27(2,21(38)24(39)31-7-5-17(36)30-8-9-56-26(40)15-4-3-6-29-10-15)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)35-14-34-18-22(28)32-13-33-23(18)35/h3-4,6,10,13-14,16,19-21,25,37-38H,5,7-9,11-12H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,28,32,33)(H2,41,42,43)/t16-,19-,20-,21+,25-/m1/s1
InChIKey
UORAOPAXZXNLTD-MJQNIGQHSA-N
Compound name
S-[2-[3-[[(2R)-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] pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

872.13666 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.14394 261.7
[M+Na]+ 895.12588 270.4
[M+NH4]+ 890.17048 266.4
[M+K]+ 911.09982 265.5
[M-H]- 871.12938 261.0
[M+Na-2H]- 893.11133 266.6
[M]+ 872.13611 264.8
[M]- 872.13721 264.8
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

patents stripe