CID 15957449

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

Structural Information

Molecular Formula
C18H21N6O12PS
SMILES
C1=CC=C(C(=C1)CNS(=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/C18H21N6O12PS/c19-15-12-16(21-7-20-15)24(8-22-12)17-14(27)13(26)11(34-17)6-33-37(29,30)35-18(28)36-38(31,32)23-5-9-3-1-2-4-10(9)25/h1-4,7-8,11,13-14,17,23,25-27H,5-6H2,(H,29,30)(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKey
LXECVKJCGRQDAH-LSCFUAHRSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2-hydroxyphenyl)methylsulfamoyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.06757 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.07485 217.9
[M+Na]+ 599.05679 224.3
[M-H]- 575.06029 212.5
[M+NH4]+ 594.10139 219.0
[M+K]+ 615.03073 219.9
[M+H-H2O]+ 559.06483 202.1
[M+HCOO]- 621.06577 221.0
[M+CH3COO]- 635.08142 245.3
[M+Na-2H]- 597.04224 217.6
[M]+ 576.06702 227.5
[M]- 576.06812 227.5
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

No patent data available for this compound.