CID 439795

Dtxsid401343328

Structural Information

Molecular Formula
C15H23N5O14P2
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CN(C2=N)[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
InChI
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14+,15-/m1/s1
InChIKey
RTQMRTSPTLIIHM-ZTRAZTMKSA-N
Compound name
[(2R,3S,4R,5R)-5-[1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

111
Patents

559.07166 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.07894 211.0
[M+Na]+ 582.06088 214.3
[M-H]- 558.06438 205.4
[M+NH4]+ 577.10548 210.6
[M+K]+ 598.03482 217.4
[M+H-H2O]+ 542.06892 198.6
[M+HCOO]- 604.06986 212.9
[M+CH3COO]- 618.08551 217.3
[M+Na-2H]- 580.04633 205.0
[M]+ 559.07111 203.4
[M]- 559.07221 203.4
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.