CID 491780

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

Structural Information

Molecular Formula
C23H28F2N10O12P4
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=C(N=CN=C43)N)O)O)N5C=NC6=C(N=CN=C65)N
InChI
InChI=1S/C23H28F2N10O12P4/c24-23(25,50(40,41)46-48(36,37)11-44-15-3-1-13(5-15)34-9-32-17-19(26)28-7-30-21(17)34)51(42,43)47-49(38,39)12-45-16-4-2-14(6-16)35-10-33-18-20(27)29-8-31-22(18)35/h1-4,7-10,13-16H,5-6,11-12H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,26,28,30)(H2,27,29,31)/t13-,14-,15+,16+/m0/s1
InChIKey
GVZAEXKUARHYGT-CAOSSQGBSA-N
Compound name
[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[(1S,4R)-4-(6-aminopurin-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

798.0807 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.08798 243.0
[M+Na]+ 821.06992 254.1
[M-H]- 797.07342 237.2
[M+NH4]+ 816.11452 243.7
[M+K]+ 837.04386 246.1
[M+H-H2O]+ 781.07796 223.6
[M+HCOO]- 843.07890 245.2
[M+CH3COO]- 857.09455 248.6
[M+Na-2H]- 819.05537 219.4
[M]+ 798.08015 240.4
[M]- 798.08125 240.4
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.