CID 5274225

Bis[[(2s,5r)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methyl] (4-methylsulfanylphenyl) phosphate

Structural Information

Molecular Formula
C27H31N10O6PS
SMILES
CSC1=CC=C(C=C1)OP(=O)(OC[C@@H]2CC[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OC[C@@H]5CC[C@@H](O5)N6C=NC7=C(N=CN=C76)N
InChI
InChI=1S/C27H31N10O6PS/c1-45-19-6-2-16(3-7-19)43-44(38,39-10-17-4-8-20(41-17)36-14-34-22-24(28)30-12-32-26(22)36)40-11-18-5-9-21(42-18)37-15-35-23-25(29)31-13-33-27(23)37/h2-3,6-7,12-15,17-18,20-21H,4-5,8-11H2,1H3,(H2,28,30,32)(H2,29,31,33)/t17-,18-,20+,21+/m0/s1
InChIKey
QAEDRCZCXXNLAN-FMWKFLBASA-N
Compound name
bis[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl] (4-methylsulfanylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.18866 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.19594 222.2
[M+Na]+ 677.17788 227.3
[M-H]- 653.18138 233.5
[M+NH4]+ 672.22248 218.6
[M+K]+ 693.15182 227.9
[M+H-H2O]+ 637.18592 213.4
[M+HCOO]- 699.18686 234.6
[M+CH3COO]- 713.20251 227.4
[M+Na-2H]- 675.16333 209.3
[M]+ 654.18811 228.8
[M]- 654.18921 228.8
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.