CID 16728931

[(1s,3r,4r,7s)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid

Structural Information

Molecular Formula
C11H16N5O12P3
SMILES
C1[C@H]2[C@@H]([C@@H](O1)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C11H16N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8-7(5(26-11)1-24-8)25-4-29(17,18)27-31(22,23)28-30(19,20)21/h2-3,5,7-8,11H,1,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
InChIKey
KWCKGTSQJXDGSK-WOIOKPISSA-N
Compound name
[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.00082 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.00810 197.8
[M+Na]+ 525.99004 202.2
[M-H]- 501.99354 192.5
[M+NH4]+ 521.03464 197.6
[M+K]+ 541.96398 204.1
[M+H-H2O]+ 485.99808 185.4
[M+HCOO]- 547.99902 200.3
[M+CH3COO]- 562.01467 231.8
[M+Na-2H]- 523.97549 185.7
[M]+ 503.00027 187.8
[M]- 503.00137 187.8
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.