CID 496051

Nsc677606

Structural Information

Molecular Formula
C12H16N6O5
SMILES
C1=NC(=C2C(=N1)N(C(=N2)CC(=O)N)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N
InChI
InChI=1S/C12H16N6O5/c13-5(20)1-6-17-7-10(14)15-3-16-11(7)18(6)12-9(22)8(21)4(2-19)23-12/h3-4,8-9,12,19,21-22H,1-2H2,(H2,13,20)(H2,14,15,16)/t4-,8-,9-,12-/m0/s1
InChIKey
QAFWZXHDJZQDCC-YLKWAZOMSA-N
Compound name
2-[6-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.11823 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12551 171.7
[M+Na]+ 347.10745 180.5
[M-H]- 323.11095 172.4
[M+NH4]+ 342.15205 181.1
[M+K]+ 363.08139 177.6
[M+H-H2O]+ 307.11549 163.9
[M+HCOO]- 369.11643 186.8
[M+CH3COO]- 383.13208 207.1
[M+Na-2H]- 345.09290 170.8
[M]+ 324.11768 171.4
[M]- 324.11878 171.4
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.