CID 172638776

Chebi:232883

Structural Information

Molecular Formula
C16H27N3O17P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@@H](CO)O)O)O)O)O)O
InChI
InChI=1S/C16H27N3O17P2/c17-7-1-2-19(16(27)18-7)14-11(25)8(22)6(33-14)4-32-37(28,29)36-38(30,31)35-15-12(26)9(23)10(24)13(34-15)5(21)3-20/h1-2,5-6,8-15,20-26H,3-4H2,(H,28,29)(H,30,31)(H2,17,18,27)/t5-,6-,8-,9+,10+,11-,12+,13-,14-,15+/m1/s1
InChIKey
XCMNDKODONYROB-FFTHKKTISA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.08154 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.08882 217.1
[M+Na]+ 618.07076 218.3
[M-H]- 594.07426 213.2
[M+NH4]+ 613.11536 216.6
[M+K]+ 634.04470 217.2
[M+H-H2O]+ 578.07880 205.8
[M+HCOO]- 640.07974 218.9
[M+CH3COO]- 654.09539 223.4
[M+Na-2H]- 616.05621 226.8
[M]+ 595.08099 209.7
[M]- 595.08209 209.7
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.