CID 491781

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

Structural Information

Molecular Formula
C23H28Br2N10O12P4
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=C(N=CN=C43)N)O)(Br)Br)O)N5C=NC6=C(N=CN=C65)N
InChI
InChI=1S/C23H28Br2N10O12P4/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
PYAOXPFIHOHHIB-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]-dibromomethyl]-hydroxyphosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

917.92053 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.92781 262.8
[M+Na]+ 940.90975 271.0
[M-H]- 916.91325 258.3
[M+NH4]+ 935.95435 263.1
[M+K]+ 956.88369 264.8
[M+H-H2O]+ 900.91779 247.9
[M+HCOO]- 962.91873 264.2
[M+CH3COO]- 976.93438 266.7
[M+Na-2H]- 938.89520 245.2
[M]+ 917.91998 259.7
[M]- 917.92108 259.7
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.