CID 3011893

443642-29-3

Structural Information

Molecular Formula
C12H16N4O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CN=C32)N)CO)O)O
InChI
InChI=1S/C12H16N4O4/c1-12(19)8(18)7(4-17)20-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-19H,4H2,1H3,(H2,13,14,15)/t7-,8-,11-,12-/m1/s1
InChIKey
IRZRJANZDIOOIF-GAJNKVMBSA-N
Compound name
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

1120
Patents

280.11716 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 160.0
[M+Na]+ 303.10638 170.5
[M-H]- 279.10988 162.1
[M+NH4]+ 298.15098 175.3
[M+K]+ 319.08032 167.3
[M+H-H2O]+ 263.11442 153.6
[M+HCOO]- 325.11536 176.8
[M+CH3COO]- 339.13101 171.4
[M+Na-2H]- 301.09183 162.6
[M]+ 280.11661 160.8
[M]- 280.11771 160.8
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

patents stripe