CID 482773

Schembl9390879

Structural Information

Molecular Formula
C13H18N6O2S
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@H]4C[C@@H]([C@H](S4)CO)O
InChI
InChI=1S/C13H18N6O2S/c14-13-17-11(16-6-1-2-6)10-12(18-13)19(5-15-10)9-3-7(21)8(4-20)22-9/h5-9,20-21H,1-4H2,(H3,14,16,17,18)/t7-,8+,9+/m0/s1
InChIKey
NOZHCNBZSZHKPW-DJLDLDEBSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

322.1212 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12848 168.4
[M+Na]+ 345.11042 179.7
[M-H]- 321.11392 172.9
[M+NH4]+ 340.15502 176.7
[M+K]+ 361.08436 171.6
[M+H-H2O]+ 305.11846 162.1
[M+HCOO]- 367.11940 182.7
[M+CH3COO]- 381.13505 178.1
[M+Na-2H]- 343.09587 167.9
[M]+ 322.12065 171.2
[M]- 322.12175 171.2
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.