CID 484516

8-aza-neplanocin a

Structural Information

Molecular Formula
C10H12N6O3
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C3=NC=NC(=C3N=N2)N)O)O)CO
InChI
InChI=1S/C10H12N6O3/c11-9-6-10(13-3-12-9)16(15-14-6)5-1-4(2-17)7(18)8(5)19/h1,3,5,7-8,17-19H,2H2,(H2,11,12,13)/t5-,7-,8+/m1/s1
InChIKey
MKYLDGSBJBSNFN-NJUXHZRNSA-N
Compound name
(1S,2R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

264.09708 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10436 157.3
[M+Na]+ 287.08630 168.6
[M-H]- 263.08980 156.7
[M+NH4]+ 282.13090 169.8
[M+K]+ 303.06024 163.7
[M+H-H2O]+ 247.09434 149.1
[M+HCOO]- 309.09528 174.2
[M+CH3COO]- 323.11093 168.0
[M+Na-2H]- 285.07175 159.4
[M]+ 264.09653 157.3
[M]- 264.09763 157.3
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.