CID 3001865

Chembl65741

Structural Information

Molecular Formula
C14H23N4O4PS
SMILES
CC(C)OP(=O)(COCCN1C=NC2=C1NC=NC2=S)OC(C)C
InChI
InChI=1S/C14H23N4O4PS/c1-10(2)21-23(19,22-11(3)4)9-20-6-5-18-8-17-12-13(18)15-7-16-14(12)24/h7-8,10-11H,5-6,9H2,1-4H3,(H,15,16,24)
InChIKey
JPRGTXBJTQOKDC-UHFFFAOYSA-N
Compound name
9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.11777 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12505 184.5
[M+Na]+ 397.10699 191.9
[M-H]- 373.11049 181.9
[M+NH4]+ 392.15159 194.5
[M+K]+ 413.08093 189.1
[M+H-H2O]+ 357.11503 174.2
[M+HCOO]- 419.11597 200.5
[M+CH3COO]- 433.13162 213.3
[M+Na-2H]- 395.09244 182.4
[M]+ 374.11722 193.1
[M]- 374.11832 193.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.