CID 137520688

Chebi:166821

Structural Information

Molecular Formula
C9H14N3O13P3
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H](C=C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C9H14N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,6,8,13H,4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t6-,8-/m1/s1
InChIKey
DGUQXKKDZHTKIE-HTRCEHHLSA-N
Compound name
[[(2R,3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

35
Patents

464.97394 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.98122 186.4
[M+Na]+ 487.96316 191.4
[M-H]- 463.96666 183.7
[M+NH4]+ 483.00776 180.5
[M+K]+ 503.93710 186.1
[M+H-H2O]+ 447.97120 172.3
[M+HCOO]- 509.97214 189.9
[M+CH3COO]- 523.98779 222.4
[M+Na-2H]- 485.94861 189.3
[M]+ 464.97339 177.7
[M]- 464.97449 177.7
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.