CID 9934904

(2r,3s,5r)-5-(6-aminopurin-9-yl)-2-[[[(4s)-4-isopropenylcyclohexen-1-yl]methoxy-sulfanyl-phosphoryl]oxymethyl]tetrahydrofuran-3-ol

Structural Information

Molecular Formula
C20H28N5O5PS
SMILES
CC(=C)[C@H]1CCC(=CC1)COP(=S)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=NC4=C(N=CN=C43)N)O
InChI
InChI=1S/C20H28N5O5PS/c1-12(2)14-5-3-13(4-6-14)8-28-31(27,32)29-9-16-15(26)7-17(30-16)25-11-24-18-19(21)22-10-23-20(18)25/h3,10-11,14-17,26H,1,4-9H2,2H3,(H,27,32)(H2,21,22,23)/t14-,15+,16-,17-,31?/m1/s1
InChIKey
NZFLREUDFIMPMT-CFPRRQSESA-N
Compound name
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

481.15488 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.16216 207.7
[M+Na]+ 504.14410 211.7
[M-H]- 480.14760 210.2
[M+NH4]+ 499.18870 212.0
[M+K]+ 520.11804 208.9
[M+H-H2O]+ 464.15214 197.5
[M+HCOO]- 526.15308 218.9
[M+CH3COO]- 540.16873 232.7
[M+Na-2H]- 502.12955 201.0
[M]+ 481.15433 208.7
[M]- 481.15543 208.7
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.