CID 5274222

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

Structural Information

Molecular Formula
C27H27N10O8PS
SMILES
CS(=O)(=O)C1=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/C27H27N10O8PS/c1-47(39,40)19-6-2-16(3-7-19)45-46(38,41-10-17-4-8-20(43-17)36-14-34-22-24(28)30-12-32-26(22)36)42-11-18-5-9-21(44-18)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
IKRHSABZJIVJMI-FMWKFLBASA-N
Compound name
bis[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methyl] (4-methylsulfonylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.14716 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.15444 221.0
[M+Na]+ 705.13638 231.7
[M-H]- 681.13988 214.1
[M+NH4]+ 700.18098 223.2
[M+K]+ 721.11032 227.2
[M+H-H2O]+ 665.14442 205.5
[M+HCOO]- 727.14536 224.9
[M+CH3COO]- 741.16101 228.7
[M+Na-2H]- 703.12183 207.3
[M]+ 682.14661 238.9
[M]- 682.14771 238.9
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.