CID 452201

Pmedap-tp

Structural Information

Molecular Formula
C8H15N6O10P3
SMILES
C1=NC2=C(N=C(N=C2N1CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N)N
InChI
InChI=1S/C8H15N6O10P3/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-22-4-25(15,16)23-27(20,21)24-26(17,18)19/h3H,1-2,4H2,(H,15,16)(H,20,21)(H2,17,18,19)(H4,9,10,12,13)
InChIKey
AQPROKLUUOKVSA-UHFFFAOYSA-N
Compound name
2-(2,6-diaminopurin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.00626 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.01354 189.1
[M+Na]+ 470.99548 191.5
[M-H]- 446.99898 180.7
[M+NH4]+ 466.04008 191.7
[M+K]+ 486.96942 194.4
[M+H-H2O]+ 431.00352 174.8
[M+HCOO]- 493.00446 215.7
[M+CH3COO]- 507.02011 224.5
[M+Na-2H]- 468.98093 184.9
[M]+ 448.00571 191.5
[M]- 448.00681 191.5
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.