CID 5274224

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

Structural Information

Molecular Formula
C27H27N10O6PS
SMILES
CSC1=CC=C(C=C1)OP(=O)(OC[C@@H]2C=C[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OC[C@@H]5C=C[C@@H](O5)N6C=NC7=C(N=CN=C76)N
InChI
InChI=1S/C27H27N10O6PS/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/h2-9,12-15,17-18,20-21H,10-11H2,1H3,(H2,28,30,32)(H2,29,31,33)/t17-,18-,20+,21+/m0/s1
InChIKey
ASCMWBUWCKSEGY-FMWKFLBASA-N
Compound name
bis[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methyl] (4-methylsulfanylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.15735 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.16463 221.9
[M+Na]+ 673.14657 228.6
[M-H]- 649.15007 234.1
[M+NH4]+ 668.19117 218.6
[M+K]+ 689.12051 228.9
[M+H-H2O]+ 633.15461 213.2
[M+HCOO]- 695.15555 236.7
[M+CH3COO]- 709.17120 228.0
[M+Na-2H]- 671.13202 207.6
[M]+ 650.15680 230.7
[M]- 650.15790 230.7
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.