CID 11578326

[[[[(1s,4r)-4-(2-amino-6-chloro-purin-9-yl)cyclopent-2-en-1-yl]methoxy-sulfanyl-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid

Structural Information

Molecular Formula
C12H15ClF2N5O8P3S
SMILES
C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3Cl)N)COP(=S)(O)OP(=O)(C(F)(F)P(=O)(O)O)O
InChI
InChI=1S/C12H15ClF2N5O8P3S/c13-9-8-10(19-11(16)18-9)20(5-17-8)7-2-1-6(3-7)4-27-31(26,32)28-30(24,25)12(14,15)29(21,22)23/h1-2,5-7H,3-4H2,(H,24,25)(H,26,32)(H2,16,18,19)(H2,21,22,23)/t6-,7+,31?/m1/s1
InChIKey
KPCIRPWFBDRLIH-LJRLFLABSA-N
Compound name
[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.95105 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.95833 200.6
[M+Na]+ 577.94027 204.0
[M-H]- 553.94377 194.7
[M+NH4]+ 572.98487 203.3
[M+K]+ 593.91421 204.1
[M+H-H2O]+ 537.94831 187.4
[M+HCOO]- 599.94925 215.3
[M+CH3COO]- 613.96490 235.5
[M+Na-2H]- 575.92572 203.1
[M]+ 554.95050 201.6
[M]- 554.95160 201.6
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.