CID 491789

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

Structural Information

Molecular Formula
C12H16Br2N5O9P3
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C12H16Br2N5O9P3/c13-12(14,30(22,23)24)31(25,26)28-29(20,21)6-27-8-2-1-7(3-8)19-5-18-9-10(15)16-4-17-11(9)19/h1-2,4-5,7-8H,3,6H2,(H,20,21)(H,25,26)(H2,15,16,17)(H2,22,23,24)/t7-,8+/m0/s1
InChIKey
JUPXCJHIGDCCSC-JGVFFNPUSA-N
Compound name
[[[[(1S,4R)-4-(6-aminopurin-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

624.8528 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.86008 234.9
[M+Na]+ 647.84202 238.2
[M-H]- 623.84552 234.4
[M+NH4]+ 642.88662 239.3
[M+K]+ 663.81596 227.7
[M+H-H2O]+ 607.85006 234.9
[M+HCOO]- 669.85100 248.8
[M+CH3COO]- 683.86665 239.7
[M+Na-2H]- 645.82747 235.8
[M]+ 624.85225 265.1
[M]- 624.85335 265.1
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.