CID 135465441

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

Structural Information

Molecular Formula
C12H16F2N5O9P3S
SMILES
C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=S)(O)OP(=O)(C(F)(F)P(=O)(O)O)O
InChI
InChI=1S/C12H16F2N5O9P3S/c13-12(14,29(21,22)23)30(24,25)28-31(26,32)27-4-6-1-2-7(3-6)19-5-16-8-9(19)17-11(15)18-10(8)20/h1-2,5-7H,3-4H2,(H,24,25)(H,26,32)(H2,21,22,23)(H3,15,17,18,20)/t6-,7+,31?/m1/s1
InChIKey
FRQLWDAPLCPPDF-LJRLFLABSA-N
Compound name
[[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-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

536.985 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.99228 202.0
[M+Na]+ 559.97422 203.5
[M-H]- 535.97772 193.8
[M+NH4]+ 555.01882 203.1
[M+K]+ 575.94816 204.4
[M+H-H2O]+ 519.98226 188.2
[M+HCOO]- 581.98320 219.4
[M+CH3COO]- 595.99885 232.2
[M+Na-2H]- 557.95967 198.9
[M]+ 536.98445 199.6
[M]- 536.98555 199.6
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.