CID 146047166

Chebi:189049

Structural Information

Molecular Formula
C17H25N5O17P2
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H](C(=O)[C@H](O4)[C@@H](CO)O)O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C17H25N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-8,10-12,15-16,23-26,28-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5-,7-,8+,10-,11+,12-,15-,16-/m1/s1
InChIKey
AOEYBRKHIQUFGO-BGTMOGMYSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-oxooxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.0721 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.07938 221.7
[M+Na]+ 656.06132 223.4
[M-H]- 632.06482 216.1
[M+NH4]+ 651.10592 220.8
[M+K]+ 672.03526 223.3
[M+H-H2O]+ 616.06936 209.7
[M+HCOO]- 678.07030 222.9
[M+CH3COO]- 692.08595 227.2
[M+Na-2H]- 654.04677 221.0
[M]+ 633.07155 214.9
[M]- 633.07265 214.9
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.