CID 6483669

6-azn monomer

Structural Information

Molecular Formula
C25H29N6O5PS
SMILES
CO[C@@H]1[C@@H](CN([C@@H]([C@H]1O)COP(=S)(O)O)C(C2=CC=CC=C2)C3=CC=CC=C3)N4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C25H29N6O5PS/c1-35-23-18(31-15-29-20-24(26)27-14-28-25(20)31)12-30(19(22(23)32)13-36-37(33,34)38)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14-15,18-19,21-23,32H,12-13H2,1H3,(H2,26,27,28)(H2,33,34,38)/t18-,19-,22-,23-/m1/s1
InChIKey
DFQSJDXGJFYAPR-DAVBRLECSA-N
Compound name
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-1-benzhydryl-2-(dihydroxyphosphinothioyloxymethyl)-4-methoxypiperidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.1658 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.17308 220.7
[M+Na]+ 579.15502 224.1
[M-H]- 555.15852 223.0
[M+NH4]+ 574.19962 218.7
[M+K]+ 595.12896 218.4
[M+H-H2O]+ 539.16306 207.7
[M+HCOO]- 601.16400 229.5
[M+CH3COO]- 615.17965 245.7
[M+Na-2H]- 577.14047 217.1
[M]+ 556.16525 219.8
[M]- 556.16635 219.8
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.