CID 3011903

Schembl474805

Structural Information

Molecular Formula
C13H16N4O6
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C(=O)O)CO)O)O
InChI
InChI=1S/C13H16N4O6/c1-13(22)8(19)6(3-18)23-12(13)17-2-5(11(20)21)7-9(14)15-4-16-10(7)17/h2,4,6,8,12,18-19,22H,3H2,1H3,(H,20,21)(H2,14,15,16)/t6-,8-,12-,13-/m1/s1
InChIKey
KFTHWKFWOTUZDL-CZTVAOSCSA-N
Compound name
4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

159
Patents

324.107 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11428 169.5
[M+Na]+ 347.09622 179.2
[M-H]- 323.09972 170.6
[M+NH4]+ 342.14082 182.1
[M+K]+ 363.07016 176.6
[M+H-H2O]+ 307.10426 163.7
[M+HCOO]- 369.10520 183.8
[M+CH3COO]- 383.12085 201.8
[M+Na-2H]- 345.08167 169.9
[M]+ 324.10645 170.8
[M]- 324.10755 170.8
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.