CID 135440070

Gpcpp

Structural Information

Molecular Formula
C11H18N5O13P3
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
InChIKey
GXTIEXDFEKYVGY-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

521.0114 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.01868 198.6
[M+Na]+ 544.00062 203.5
[M-H]- 520.00412 193.3
[M+NH4]+ 539.04522 198.3
[M+K]+ 559.97456 200.4
[M+H-H2O]+ 504.00866 184.2
[M+HCOO]- 566.00960 200.9
[M+CH3COO]- 580.02525 232.0
[M+Na-2H]- 541.98607 191.6
[M]+ 521.01085 188.7
[M]- 521.01195 188.7
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