CID 16126819

Cmp-5'-phosphonoformate

Structural Information

Molecular Formula
C10H15N3O12P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(=O)O)O)O)O
InChI
InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/t4-,6-,7-,8-/m1/s1
InChIKey
UKMKGKZFTWPAOJ-XVFCMESISA-N
Compound name
[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

431.0131 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.02038 181.6
[M+Na]+ 454.00232 184.3
[M-H]- 430.00582 177.9
[M+NH4]+ 449.04692 184.8
[M+K]+ 469.97626 187.6
[M+H-H2O]+ 414.01036 170.1
[M+HCOO]- 476.01130 202.2
[M+CH3COO]- 490.02695 218.0
[M+Na-2H]- 451.98777 192.3
[M]+ 431.01255 182.9
[M]- 431.01365 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.