CID 5310954

Ar-c67085

Structural Information

Molecular Formula
C14H22Cl2N5O12P3S
SMILES
CCCSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O)N
InChI
InChI=1S/C14H22Cl2N5O12P3S/c1-2-3-37-13-19-10(17)7-11(20-13)21(5-18-7)12-9(23)8(22)6(32-12)4-31-36(29,30)33-35(27,28)14(15,16)34(24,25)26/h5-6,8-9,12,22-23H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,17,19,20)(H2,24,25,26)/t6-,8-,9-,12-/m1/s1
InChIKey
ZLIAJZQKKBOFJR-WOUKDFQISA-N
Compound name
[[[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

90
Patents

646.9576 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.96488 187.1
[M+Na]+ 669.94682 193.3
[M+NH4]+ 664.99142 189.0
[M+K]+ 685.92076 192.9
[M-H]- 645.95032 182.6
[M+Na-2H]- 667.93227 188.3
[M]+ 646.95705 186.5
[M]- 646.95815 186.5
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

patents stripe