CID 131769948

Schembl27340909

Structural Information

Molecular Formula
C11H18N5O13P3
SMILES
C=C1C2=C(N=C(N1)N)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H18N5O13P3/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(18)7(17)5(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7-8,10,17-18H,1-2H2,(H,22,23)(H,24,25)(H3,12,14,15)(H2,19,20,21)
InChIKey
RDAWPERAONRJLU-UHFFFAOYSA-N
Compound name
[[5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.0114 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.01868 199.1
[M+Na]+ 544.00062 202.8
[M-H]- 520.00412 192.9
[M+NH4]+ 539.04522 198.1
[M+K]+ 559.97456 200.8
[M+H-H2O]+ 504.00866 184.8
[M+HCOO]- 566.00960 200.8
[M+CH3COO]- 580.02525 232.8
[M+Na-2H]- 541.98607 192.5
[M]+ 521.01085 186.2
[M]- 521.01195 186.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.