CID 5273488

565450-76-2

Structural Information

Molecular Formula
C12H17N5O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC)CO)O)O
InChI
InChI=1S/C12H17N5O4/c1-12(20)8(19)6(3-18)21-11(12)17-5-16-7-9(13-2)14-4-15-10(7)17/h4-6,8,11,18-20H,3H2,1-2H3,(H,13,14,15)/t6-,8-,11-,12-/m1/s1
InChIKey
VZNPPUSZNNZBJU-YUTYNTIBSA-N
Compound name
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

295.12805 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13533 164.0
[M+Na]+ 318.11727 174.4
[M-H]- 294.12077 165.2
[M+NH4]+ 313.16187 177.5
[M+K]+ 334.09121 171.4
[M+H-H2O]+ 278.12531 156.8
[M+HCOO]- 340.12625 180.1
[M+CH3COO]- 354.14190 174.8
[M+Na-2H]- 316.10272 167.3
[M]+ 295.12750 166.2
[M]- 295.12860 166.2
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