CID 485628

Bch-1831

Structural Information

Molecular Formula
C9H12N5O4PS
SMILES
C1[C@@H](O[C@@H](S1)P(=O)(O)O)CN2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C9H12N5O4PS/c10-7-6-8(12-3-11-7)14(4-13-6)1-5-2-20-9(18-5)19(15,16)17/h3-5,9H,1-2H2,(H2,10,11,12)(H2,15,16,17)/t5-,9+/m0/s1
InChIKey
GGLKSDNJECHOOA-SSDLBLMSSA-N
Compound name
[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-1,3-oxathiolan-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.03476 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04204 163.8
[M+Na]+ 340.02398 172.7
[M-H]- 316.02748 164.3
[M+NH4]+ 335.06858 175.4
[M+K]+ 355.99792 170.9
[M+H-H2O]+ 300.03202 154.9
[M+HCOO]- 362.03296 180.9
[M+CH3COO]- 376.04861 198.6
[M+Na-2H]- 338.00943 163.0
[M]+ 317.03421 165.6
[M]- 317.03531 165.6
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.