CID 476453

[(2s,3s,5r)-5-(2-amino-6-anilino-purin-9-yl)-3-azido-tetrahydrofuran-2-yl]methanol

Structural Information

Molecular Formula
C16H17N9O2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)N)NC4=CC=CC=C4)CO)N=[N+]=[N-]
InChI
InChI=1S/C16H17N9O2/c17-16-21-14(20-9-4-2-1-3-5-9)13-15(22-16)25(8-19-13)12-6-10(23-24-18)11(7-26)27-12/h1-5,8,10-12,26H,6-7H2,(H3,17,20,21,22)/t10-,11+,12+/m0/s1
InChIKey
XHUAXCHRFNFVTF-QJPTWQEYSA-N
Compound name
[(2S,3S,5R)-5-(2-amino-6-anilinopurin-9-yl)-3-azidooxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.1505 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15778 176.4
[M+Na]+ 390.13972 182.8
[M-H]- 366.14322 185.1
[M+NH4]+ 385.18432 184.8
[M+K]+ 406.11366 173.8
[M+H-H2O]+ 350.14776 169.2
[M+HCOO]- 412.14870 201.8
[M+CH3COO]- 426.16435 220.1
[M+Na-2H]- 388.12517 185.7
[M]+ 367.14995 173.6
[M]- 367.15105 173.6
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.