CID 135435178

8-amino-9-(3-fluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2-propoxy-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula
C13H18FN5O5
SMILES
CCCOC1=NC2=C(C(=O)N1)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N
InChI
InChI=1S/C13H18FN5O5/c1-2-3-23-13-17-9-7(10(22)18-13)16-12(15)19(9)11-6(14)8(21)5(4-20)24-11/h5-6,8,11,20-21H,2-4H2,1H3,(H2,15,16)(H,17,18,22)/t5-,6-,8-,11-/m1/s1
InChIKey
RKENPNGCJUSANL-HUKYDQBMSA-N
Compound name
8-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-propoxy-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1292 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13648 176.3
[M+Na]+ 366.11842 186.8
[M-H]- 342.12192 176.0
[M+NH4]+ 361.16302 185.9
[M+K]+ 382.09236 182.7
[M+H-H2O]+ 326.12646 167.9
[M+HCOO]- 388.12740 190.4
[M+CH3COO]- 402.14305 207.8
[M+Na-2H]- 364.10387 174.7
[M]+ 343.12865 177.9
[M]- 343.12975 177.9
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.