CID 135415577

(2r,3r,4r,5r)-5-[6-(cyclopropylamino)-4,5-dihydropurin-9-yl]-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

Structural Information

Molecular Formula
C13H18FN5O3
SMILES
C1CC1N=C2C3C(N=CN2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)F
InChI
InChI=1S/C13H18FN5O3/c14-8-10(21)7(3-20)22-13(8)19-5-17-9-11(18-6-1-2-6)15-4-16-12(9)19/h4-10,12-13,20-21H,1-3H2,(H,15,16,18)/t7-,8-,9?,10-,12?,13-/m1/s1
InChIKey
NOTXCDOPDCWXRM-UCPFPBHESA-N
Compound name
(2R,3R,4R,5R)-5-(6-cyclopropylimino-4,5-dihydro-1H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.13937 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14665 175.3
[M+Na]+ 334.12859 184.4
[M-H]- 310.13209 178.2
[M+NH4]+ 329.17319 181.8
[M+K]+ 350.10253 177.9
[M+H-H2O]+ 294.13663 166.5
[M+HCOO]- 356.13757 187.2
[M+CH3COO]- 370.15322 183.5
[M+Na-2H]- 332.11404 173.1
[M]+ 311.13882 173.0
[M]- 311.13992 173.0
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.