CID 11536570

Chembl204601

Structural Information

Molecular Formula
C12H12N6O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C\C#N)O)O)N
InChI
InChI=1S/C12H12N6O3/c13-3-1-2-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h1-2,4-6,8-9,12,19-20H,(H2,14,15,16)/b2-1-/t6-,8-,9-,12-/m1/s1
InChIKey
BBONLTQLNQESQH-UDVASBHUSA-N
Compound name
(Z)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.09708 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10436 161.5
[M+Na]+ 311.08630 172.5
[M-H]- 287.08980 160.7
[M+NH4]+ 306.13090 171.4
[M+K]+ 327.06024 167.6
[M+H-H2O]+ 271.09434 145.6
[M+HCOO]- 333.09528 174.5
[M+CH3COO]- 347.11093 170.1
[M+Na-2H]- 309.07175 162.1
[M]+ 288.09653 155.8
[M]- 288.09763 155.8
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.