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

0
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

No patent data available for this compound.