CID 135459809

P,p'-bis{[4-(guanine-9-yl)cyclopent-2-enyl]oxy-methylphosphonyl}difluorodiphosphonate

Structural Information

Molecular Formula
C23H28F2N10O14P4
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)OP(=O)(CO[C@H]2C[C@H](C=C2)N3C=NC4=C3N=C(NC4=O)N)O)O)N5C=NC6=C5N=C(NC6=O)N
InChI
InChI=1S/C23H28F2N10O14P4/c24-23(25,52(42,43)48-50(38,39)9-46-13-3-1-11(5-13)34-7-28-15-17(34)30-21(26)32-19(15)36)53(44,45)49-51(40,41)10-47-14-4-2-12(6-14)35-8-29-16-18(35)31-22(27)33-20(16)37/h1-4,7-8,11-14H,5-6,9-10H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H3,26,30,32,36)(H3,27,31,33,37)/t11-,12-,13+,14+/m0/s1
InChIKey
ZAJNRRXFMKIKQV-IGQOVBAYSA-N
Compound name
[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

830.0705 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.07778 247.1
[M+Na]+ 853.05972 257.4
[M-H]- 829.06322 241.7
[M+NH4]+ 848.10432 247.6
[M+K]+ 869.03366 250.1
[M+H-H2O]+ 813.06776 228.2
[M+HCOO]- 875.06870 249.0
[M+CH3COO]- 889.08435 252.2
[M+Na-2H]- 851.04517 224.5
[M]+ 830.06995 243.1
[M]- 830.07105 243.1
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.