CID 135459811

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

Structural Information

Molecular Formula
C22H27N10O12P3
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(O)OP(=O)(CO[C@H]2C[C@H](C=C2)N3C=NC4=C3N=C(NC4=O)N)O)N5C=NC6=C5N=C(NC6=O)N
InChI
InChI=1S/C22H27N10O12P3/c23-21-27-17-15(19(33)29-21)25-7-31(17)11-1-3-13(5-11)41-9-45(35,36)43-47(39,40)44-46(37,38)10-42-14-4-2-12(6-14)32-8-26-16-18(32)28-22(24)30-20(16)34/h1-4,7-8,11-14H,5-6,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H3,23,27,29,33)(H3,24,28,30,34)/t11-,12-,13+,14+/m0/s1
InChIKey
BSYNCFHKPHNSEV-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]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.1023 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.10958 229.0
[M+Na]+ 739.09152 237.9
[M-H]- 715.09502 221.4
[M+NH4]+ 734.13612 229.0
[M+K]+ 755.06546 233.2
[M+H-H2O]+ 699.09956 209.8
[M+HCOO]- 761.10050 230.7
[M+CH3COO]- 775.11615 234.5
[M+Na-2H]- 737.07697 206.7
[M]+ 716.10175 228.6
[M]- 716.10285 228.6
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.