CID 135415619

9-((2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-(phenylamino)-1h-purin-6(9h)-one

Structural Information

Molecular Formula
C16H17N5O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)NC4=CC=CC=C4)CO)O
InChI
InChI=1S/C16H17N5O4/c22-7-11-10(23)6-12(25-11)21-8-17-13-14(21)19-16(20-15(13)24)18-9-4-2-1-3-5-9/h1-5,8,10-12,22-23H,6-7H2,(H2,18,19,20,24)/t10-,11+,12+/m0/s1
InChIKey
WGYVNLWYYLACQQ-QJPTWQEYSA-N
Compound name
2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

343.12805 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13533 175.2
[M+Na]+ 366.11727 184.3
[M-H]- 342.12077 179.4
[M+NH4]+ 361.16187 184.1
[M+K]+ 382.09121 179.1
[M+H-H2O]+ 326.12531 166.1
[M+HCOO]- 388.12625 191.3
[M+CH3COO]- 402.14190 184.8
[M+Na-2H]- 364.10272 177.1
[M]+ 343.12750 175.2
[M]- 343.12860 175.2
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

patents stripe