CID 470033

Probes1_000364

Structural Information

Molecular Formula
C12H16N6O5
SMILES
C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N)N
InChI
InChI=1S/C12H16N6O5/c13-8-4-5(10(15)22)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,22)(H2,13,16,17)/t3-,6-,7-,12-/m1/s1
InChIKey
HRHNKFTXLIBQPZ-OHOOMVFDSA-N
Compound name
4,6-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.11823 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12551 171.4
[M+Na]+ 347.10745 180.1
[M-H]- 323.11095 173.4
[M+NH4]+ 342.15205 181.8
[M+K]+ 363.08139 177.4
[M+H-H2O]+ 307.11549 164.2
[M+HCOO]- 369.11643 188.1
[M+CH3COO]- 383.13208 211.0
[M+Na-2H]- 345.09290 169.9
[M]+ 324.11768 169.5
[M]- 324.11878 169.5
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.