CID 90657143

Chebi:229206

Structural Information

Molecular Formula
C12H22N4O10P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCCN)O)O)O
InChI
InChI=1S/C12H22N4O10P2/c13-3-1-5-27(20,21)26-28(22,23)24-6-7-9(17)10(18)11(25-7)16-4-2-8(14)15-12(16)19/h2,4,7,9-11,17-18H,1,3,5-6,13H2,(H,20,21)(H,22,23)(H2,14,15,19)/t7-,9-,10-,11-/m1/s1
InChIKey
OGKREJFVUHDHTP-QCNRFFRDSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(3-aminopropyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

444.08112 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.08840 193.1
[M+Na]+ 467.07034 194.2
[M+NH4]+ 462.11494 190.7
[M+K]+ 483.04428 200.8
[M-H]- 443.07384 188.3
[M+Na-2H]- 465.05579 188.7
[M]+ 444.08057 190.5
[M]- 444.08167 190.5
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.