CID 493316

9h-purine-2,6-diamine, n6-cyclopropyl-9-[4-[[(6-methoxy-2-oxido-4h-1,3,2-benzodioxaphosphin-2-yl)oxy]methyl]-2-cyclopenten-1-yl]-

Structural Information

Molecular Formula
C22H25N6O5P
SMILES
COC1=CC2=C(C=C1)OP(=O)(OC2)OC[C@H]3C[C@H](C=C3)N4C=NC5=C(N=C(N=C54)N)NC6CC6
InChI
InChI=1S/C22H25N6O5P/c1-30-17-6-7-18-14(9-17)11-32-34(29,33-18)31-10-13-2-5-16(8-13)28-12-24-19-20(25-15-3-4-15)26-22(23)27-21(19)28/h2,5-7,9,12-13,15-16H,3-4,8,10-11H2,1H3,(H3,23,25,26,27)/t13-,16+,34?/m1/s1
InChIKey
FAHLZAQUKGMSJQ-KVPTWORUSA-N
Compound name
6-N-cyclopropyl-9-[(1R,4S)-4-[(6-methoxy-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.1624 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.16968 211.1
[M+Na]+ 507.15162 219.7
[M-H]- 483.15512 220.8
[M+NH4]+ 502.19622 212.5
[M+K]+ 523.12556 216.5
[M+H-H2O]+ 467.15966 199.4
[M+HCOO]- 529.16060 230.8
[M+CH3COO]- 543.17625 218.4
[M+Na-2H]- 505.13707 208.7
[M]+ 484.16185 217.0
[M]- 484.16295 217.0
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.