CID 16077277

9h-purin-6-amine, 9-[5-deoxy-5-[[[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]sulfonyl]amino]-b-d-ribofuranosyl]-

Structural Information

Molecular Formula
C18H18F2N6O7S
SMILES
C1=CC=C(C(=C1)C(=O)C(F)(F)S(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C18H18F2N6O7S/c19-18(20,14(30)8-3-1-2-4-9(8)27)34(31,32)25-5-10-12(28)13(29)17(33-10)26-7-24-11-15(21)22-6-23-16(11)26/h1-4,6-7,10,12-13,17,25,27-29H,5H2,(H2,21,22,23)/t10-,12-,13-,17-/m1/s1
InChIKey
MMYYEMQPCHBKMS-CNEMSGBDSA-N
Compound name
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.09256 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.09984 205.7
[M+Na]+ 523.08178 213.0
[M-H]- 499.08528 207.7
[M+NH4]+ 518.12638 208.0
[M+K]+ 539.05572 209.8
[M+H-H2O]+ 483.08982 197.9
[M+HCOO]- 545.09076 211.7
[M+CH3COO]- 559.10641 234.7
[M+Na-2H]- 521.06723 207.2
[M]+ 500.09201 206.9
[M]- 500.09311 206.9
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.