CID 135456759

2-amino-6-hydroxy-9-(2-deoxy-2,2-difluoro-.beta.-l-erythro-pentofuranos-1-yl)purine

Structural Information

Molecular Formula
C10H11F2N5O4
SMILES
C1=NC2=C(N1[C@@H]3C([C@H]([C@@H](O3)CO)O)(F)F)N=C(NC2=O)N
InChI
InChI=1S/C10H11F2N5O4/c11-10(12)5(19)3(1-18)21-8(10)17-2-14-4-6(17)15-9(13)16-7(4)20/h2-3,5,8,18-19H,1H2,(H3,13,15,16,20)/t3-,5-,8-/m0/s1
InChIKey
RQIYMUKKPIEAMB-CQOAIJAQSA-N
Compound name
2-amino-9-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.0779 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08518 160.4
[M+Na]+ 326.06712 173.0
[M-H]- 302.07062 159.2
[M+NH4]+ 321.11172 173.5
[M+K]+ 342.04106 168.5
[M+H-H2O]+ 286.07516 152.1
[M+HCOO]- 348.07610 174.6
[M+CH3COO]- 362.09175 171.0
[M+Na-2H]- 324.05257 161.9
[M]+ 303.07735 158.8
[M]- 303.07845 158.8
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.