CID 135508866

[(2r,5s)-5-[(2-amino-6-oxo-1h-purin-9-yl)methyl]tetrahydrothiophen-2-yl]phosphonic acid

Structural Information

Molecular Formula
C10H14N5O4PS
SMILES
C1C[C@@H](S[C@@H]1CN2C=NC3=C2N=C(NC3=O)N)P(=O)(O)O
InChI
InChI=1S/C10H14N5O4PS/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(21-5)20(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1
InChIKey
LJEPBFXNXCEMHN-NTSWFWBYSA-N
Compound name
[(2R,5S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]thiolan-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.0504 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.05768 167.9
[M+Na]+ 354.03962 176.6
[M-H]- 330.04312 166.7
[M+NH4]+ 349.08422 179.7
[M+K]+ 370.01356 172.5
[M+H-H2O]+ 314.04766 159.3
[M+HCOO]- 376.04860 184.1
[M+CH3COO]- 390.06425 199.8
[M+Na-2H]- 352.02507 165.6
[M]+ 331.04985 167.6
[M]- 331.05095 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.