CID 15957445

[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2-hydroxybenzoyl)sulfamoyl carbonate

Structural Information

Molecular Formula
C18H19N6O13PS
SMILES
C1=CC=C(C(=C1)C(=O)NS(=O)(=O)OC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C18H19N6O13PS/c19-14-11-15(21-6-20-14)24(7-22-11)17-13(27)12(26)10(35-17)5-34-38(30,31)36-18(29)37-39(32,33)23-16(28)8-3-1-2-4-9(8)25/h1-4,6-7,10,12-13,17,25-27H,5H2,(H,23,28)(H,30,31)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
InChIKey
OCZFVHLNVDWNIV-CNEMSGBDSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2-hydroxybenzoyl)sulfamoyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.0468 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.05408 216.3
[M+Na]+ 613.03602 222.1
[M-H]- 589.03952 211.8
[M+NH4]+ 608.08062 217.4
[M+K]+ 629.00996 217.5
[M+H-H2O]+ 573.04406 200.3
[M+HCOO]- 635.04500 219.5
[M+CH3COO]- 649.06065 247.7
[M+Na-2H]- 611.02147 216.9
[M]+ 590.04625 227.2
[M]- 590.04735 227.2
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.