CID 135450882

9-[4-(dibromomethyldiphosphonyl)oxyphosphonylmethoxy)cyclopent-2-enyl]guanine

Structural Information

Molecular Formula
C12H16Br2N5O10P3
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H16Br2N5O10P3/c13-12(14,31(23,24)25)32(26,27)29-30(21,22)5-28-7-2-1-6(3-7)19-4-16-8-9(19)17-11(15)18-10(8)20/h1-2,4,6-7H,3,5H2,(H,21,22)(H,26,27)(H2,23,24,25)(H3,15,17,18,20)/t6-,7+/m0/s1
InChIKey
KFOMNNQJNYXTAZ-NKWVEPMBSA-N
Compound name
[[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dibromomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

640.84766 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.85494 234.7
[M+Na]+ 663.83688 237.6
[M-H]- 639.84038 233.3
[M+NH4]+ 658.88148 237.9
[M+K]+ 679.81082 227.0
[M+H-H2O]+ 623.84492 234.6
[M+HCOO]- 685.84586 247.5
[M+CH3COO]- 699.86151 240.7
[M+Na-2H]- 661.82233 225.5
[M]+ 640.84711 226.4
[M]- 640.84821 226.4
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.