CID 476455

2-amino-9-(3-azido-2,3-dideoxy-.beta.-d-erythro-pentofuranosyl)-6-phenethylamino-9h-purine

Structural Information

Molecular Formula
C18H21N9O2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)N)NCCC4=CC=CC=C4)CO)N=[N+]=[N-]
InChI
InChI=1S/C18H21N9O2/c19-18-23-16(21-7-6-11-4-2-1-3-5-11)15-17(24-18)27(10-22-15)14-8-12(25-26-20)13(9-28)29-14/h1-5,10,12-14,28H,6-9H2,(H3,19,21,23,24)/t12-,13+,14+/m0/s1
InChIKey
KOUYBIRSPRNPJK-BFHYXJOUSA-N
Compound name
[(2S,3S,5R)-5-[2-amino-6-(2-phenylethylamino)purin-9-yl]-3-azidooxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.18182 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18910 184.8
[M+Na]+ 418.17104 190.3
[M-H]- 394.17454 193.2
[M+NH4]+ 413.21564 192.1
[M+K]+ 434.14498 181.0
[M+H-H2O]+ 378.17908 177.3
[M+HCOO]- 440.18002 209.5
[M+CH3COO]- 454.19567 225.9
[M+Na-2H]- 416.15649 193.2
[M]+ 395.18127 182.6
[M]- 395.18237 182.6
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.