CID 135459810

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

Structural Information

Molecular Formula
C23H28Br2N10O14P4
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(C(P(=O)(O)OP(=O)(CO[C@H]2C[C@H](C=C2)N3C=NC4=C3N=C(NC4=O)N)O)(Br)Br)O)N5C=NC6=C5N=C(NC6=O)N
InChI
InChI=1S/C23H28Br2N10O14P4/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
XSBMBLMLBMCCAC-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]-dibromomethyl]-hydroxyphosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

949.9104 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.91768 265.8
[M+Na]+ 972.89962 273.4
[M-H]- 948.90312 261.6
[M+NH4]+ 967.94422 266.0
[M+K]+ 988.87356 267.7
[M+H-H2O]+ 932.90766 251.3
[M+HCOO]- 994.90860 267.0
[M+CH3COO]- 1008.9243 269.4
[M+Na-2H]- 970.88507 248.9
[M]+ 949.90985 261.5
[M]- 949.91095 261.5
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.