CID 135407344

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

Structural Information

Molecular Formula
C10H10F2N4O4
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3C([C@H]([C@@H](O3)CO)O)(F)F
InChI
InChI=1S/C10H10F2N4O4/c11-10(12)6(18)4(1-17)20-9(10)16-3-15-5-7(16)13-2-14-8(5)19/h2-4,6,9,17-18H,1H2,(H,13,14,19)/t4-,6-,9+/m0/s1
InChIKey
HQEZVIGPVMHRLQ-QKVARQBESA-N
Compound name
9-[(2R,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

288.06702 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07430 156.1
[M+Na]+ 311.05624 168.8
[M-H]- 287.05974 154.9
[M+NH4]+ 306.10084 170.1
[M+K]+ 327.03018 164.6
[M+H-H2O]+ 271.06428 147.7
[M+HCOO]- 333.06522 169.9
[M+CH3COO]- 347.08087 167.2
[M+Na-2H]- 309.04169 158.4
[M]+ 288.06647 155.6
[M]- 288.06757 155.6
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.