CID 476091

N6-.alpha.-napthyl-9-(2-phosphonylmethoxyethyl)-2,6-diaminopurine

Structural Information

Molecular Formula
C18H19N6O4P
SMILES
C1=CC=C2C(=C1)C=CC=C2NC3=C4C(=NC(=N3)N)N(C=N4)CCOCP(=O)(O)O
InChI
InChI=1S/C18H19N6O4P/c19-18-22-16(21-14-7-3-5-12-4-1-2-6-13(12)14)15-17(23-18)24(10-20-15)8-9-28-11-29(25,26)27/h1-7,10H,8-9,11H2,(H2,25,26,27)(H3,19,21,22,23)
InChIKey
ICCYLRKZRUASKY-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(naphthalen-1-ylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.12054 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12782 193.6
[M+Na]+ 437.10976 200.7
[M-H]- 413.11326 193.9
[M+NH4]+ 432.15436 200.1
[M+K]+ 453.08370 195.6
[M+H-H2O]+ 397.11780 181.0
[M+HCOO]- 459.11874 214.8
[M+CH3COO]- 473.13439 225.3
[M+Na-2H]- 435.09521 198.0
[M]+ 414.11999 195.6
[M]- 414.12109 195.6
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.