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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.