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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.