CID 135398612

3545-84-4

Structural Information

Molecular Formula
C7H11N5O8P2
SMILES
C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)
InChIKey
FCQGJGLSOWZZON-UHFFFAOYSA-N
Compound name
(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

125
Patents

355.0083 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.01558 175.3
[M+Na]+ 377.99752 180.4
[M-H]- 354.00102 166.0
[M+NH4]+ 373.04212 179.8
[M+K]+ 393.97146 179.0
[M+H-H2O]+ 338.00556 163.2
[M+HCOO]- 400.00650 194.2
[M+CH3COO]- 414.02215 202.9
[M+Na-2H]- 375.98297 178.5
[M]+ 355.00775 172.9
[M]- 355.00885 172.9
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

patents stripe