CID 495935

Nsc673506

Structural Information

Molecular Formula
C12H17N5O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O
InChI
InChI=1S/C12H17N5O6/c1-15-8-5(9(21)16(2)12(15)22)17(11(13)14-8)10-7(20)6(19)4(3-18)23-10/h4,6-7,10,18-20H,3H2,1-2H3,(H2,13,14)/t4-,6-,7-,10-/m0/s1
InChIKey
ALWLOQKKOSDASU-DEGSGYPDSA-N
Compound name
8-amino-7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1179 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12518 174.2
[M+Na]+ 350.10712 186.7
[M-H]- 326.11062 176.2
[M+NH4]+ 345.15172 184.8
[M+K]+ 366.08106 183.4
[M+H-H2O]+ 310.11516 167.6
[M+HCOO]- 372.11610 189.8
[M+CH3COO]- 386.13175 207.1
[M+Na-2H]- 348.09257 172.2
[M]+ 327.11735 177.9
[M]- 327.11845 177.9
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.