CID 135465432

1-[(2-amino-6-oxo-1h-purin-9-yl)-dihydroxy-dioxo-[?]yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H25N7O13P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O3)O)N5C=NC6=C5N=C(NC6=O)N)O
InChI
InChI=1S/C20H25N7O13P2/c1-8-4-26(20(30)25-17(8)28)13-2-9-11(37-13)5-35-42(33,34)40-10-3-14(38-12(10)6-36-41(31,32)39-9)27-7-22-15-16(27)23-19(21)24-18(15)29/h4,7,9-14H,2-3,5-6H2,1H3,(H,31,32)(H,33,34)(H,25,28,30)(H3,21,23,24,29)/t9-,10-,11+,12+,13+,14+/m0/s1
InChIKey
LJPQTYAZPXGOLZ-PRSXHHODSA-N
Compound name
1-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.0986 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.10588 204.0
[M+Na]+ 656.08782 206.1
[M-H]- 632.09132 196.4
[M+NH4]+ 651.13242 203.0
[M+K]+ 672.06176 203.9
[M+H-H2O]+ 616.09586 194.6
[M+HCOO]- 678.09680 205.4
[M+CH3COO]- 692.11245 209.9
[M+Na-2H]- 654.07327 198.9
[M]+ 633.09805 202.7
[M]- 633.09915 202.7
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.