CID 3011900

443642-53-3

Structural Information

Molecular Formula
C13H18N4O4
SMILES
CC1=CN(C2=NC=NC(=C12)N)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O
InChI
InChI=1S/C13H18N4O4/c1-6-3-17(11-8(6)10(14)15-5-16-11)12-13(2,20)9(19)7(4-18)21-12/h3,5,7,9,12,18-20H,4H2,1-2H3,(H2,14,15,16)/t7-,9-,12-,13-/m1/s1
InChIKey
MHLSWVMYXGXNGJ-NHULRPGXSA-N
Compound name
(2R,3R,4R,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

166
Patents

294.1328 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14008 165.2
[M+Na]+ 317.12202 176.1
[M-H]- 293.12552 167.4
[M+NH4]+ 312.16662 180.2
[M+K]+ 333.09596 172.7
[M+H-H2O]+ 277.13006 159.0
[M+HCOO]- 339.13100 181.6
[M+CH3COO]- 353.14665 176.4
[M+Na-2H]- 315.10747 166.5
[M]+ 294.13225 166.7
[M]- 294.13335 166.7
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