CID 59310

N(sup 6)bar5p

Structural Information

Molecular Formula
C17H20N5O7P
SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
InChI
InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
InChIKey
DWVANBHPEPSMOV-LSCFUAHRSA-N
Compound name
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

59
Patents

437.11005 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11733 196.7
[M+Na]+ 460.09927 204.8
[M+NH4]+ 455.14387 198.1
[M+K]+ 476.07321 208.3
[M-H]- 436.10277 197.0
[M+Na-2H]- 458.08472 198.3
[M]+ 437.10950 197.2
[M]- 437.11060 197.2
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