CID 3006950

5-(2-amino-6-iodo-4,5-dihydro-purin-9-yl)-4-fluoro-2-hydroxymethyl-tetrahydro-furan-3-ol

Structural Information

Molecular Formula
C10H13FIN5O3
SMILES
C1=NC2C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N=C(N=C2I)N
InChI
InChI=1S/C10H13FIN5O3/c11-4-6(19)3(1-18)20-9(4)17-2-14-5-7(12)15-10(13)16-8(5)17/h2-6,8-9,18-19H,1H2,(H2,13,16)/t3-,4-,5?,6-,8?,9-/m1/s1
InChIKey
NWABZRUJNFAHOK-XAZINFFWSA-N
Compound name
(2R,3R,4R,5R)-5-(2-amino-6-iodo-4,5-dihydropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.00473 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.01201 166.5
[M+Na]+ 419.99395 169.1
[M-H]- 395.99745 159.9
[M+NH4]+ 415.03855 174.2
[M+K]+ 435.96789 171.6
[M+H-H2O]+ 380.00199 154.8
[M+HCOO]- 442.00293 175.3
[M+CH3COO]- 456.01858 172.4
[M+Na-2H]- 417.97940 154.3
[M]+ 397.00418 161.3
[M]- 397.00528 161.3
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

No patent data available for this compound.