CID 419563

Nsc116281

Structural Information

Molecular Formula
C13H17N5O5
SMILES
CNC(=O)C1=CN(C2=NC=NC(=C12)N)C3C(C(C(O3)CO)O)O
InChI
InChI=1S/C13H17N5O5/c1-15-12(22)5-2-18(11-7(5)10(14)16-4-17-11)13-9(21)8(20)6(3-19)23-13/h2,4,6,8-9,13,19-21H,3H2,1H3,(H,15,22)(H2,14,16,17)
InChIKey
CWBWQJFAAJKLPY-UHFFFAOYSA-N
Compound name
4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12296 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13024 171.7
[M+Na]+ 346.11218 180.1
[M-H]- 322.11568 173.9
[M+NH4]+ 341.15678 182.8
[M+K]+ 362.08612 177.5
[M+H-H2O]+ 306.12022 164.4
[M+HCOO]- 368.12116 188.3
[M+CH3COO]- 382.13681 206.7
[M+Na-2H]- 344.09763 171.5
[M]+ 323.12241 172.1
[M]- 323.12351 172.1
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.