CID 3010376

(2r,3s,4r,5r)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CNC1=C2C=CN(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H16N4O4/c1-13-10-6-2-3-16(11(6)15-5-14-10)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12,17-19H,4H2,1H3,(H,13,14,15)/t7-,8-,9-,12-/m1/s1
InChIKey
VEMBQZKPZAZEFQ-MFYTUXHUSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

280.11716 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 160.7
[M+Na]+ 303.10638 170.1
[M-H]- 279.10988 162.9
[M+NH4]+ 298.15098 174.2
[M+K]+ 319.08032 167.0
[M+H-H2O]+ 263.11442 153.6
[M+HCOO]- 325.11536 178.0
[M+CH3COO]- 339.13101 171.8
[M+Na-2H]- 301.09183 162.8
[M]+ 280.11661 161.9
[M]- 280.11771 161.9
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