CID 135508792

Chembl90801

Structural Information

Molecular Formula
C9H13ClN5O5P
SMILES
C1=NC2=C(N1C[C@H](CCl)OCP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C9H13ClN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H3,11,13,14,16)/t5-/m0/s1
InChIKey
ORQJLQMPGWPWEP-YFKPBYRVSA-N
Compound name
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-chloropropan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.03427 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04155 168.5
[M+Na]+ 360.02349 177.6
[M-H]- 336.02699 163.7
[M+NH4]+ 355.06809 178.4
[M+K]+ 375.99743 173.5
[M+H-H2O]+ 320.03153 159.1
[M+HCOO]- 382.03247 184.5
[M+CH3COO]- 396.04812 201.8
[M+Na-2H]- 358.00894 170.4
[M]+ 337.03372 172.0
[M]- 337.03482 172.0
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.