CID 49768270

[(2r,3s,4r,5r)-5-[4-amino-2-oxo-5-(propylcarbamoyl)pyrimidin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Structural Information

Molecular Formula
C13H21N4O9P
SMILES
CCCNC(=O)C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI
InChI=1S/C13H21N4O9P/c1-2-3-15-11(20)6-4-17(13(21)16-10(6)14)12-9(19)8(18)7(26-12)5-25-27(22,23)24/h4,7-9,12,18-19H,2-3,5H2,1H3,(H,15,20)(H2,14,16,21)(H2,22,23,24)/t7-,8-,9-,12-/m1/s1
InChIKey
KRPMVNCNXYBOIK-MFYTUXHUSA-N
Compound name
[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(propylcarbamoyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1046 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11188 187.8
[M+Na]+ 431.09382 191.9
[M-H]- 407.09732 186.6
[M+NH4]+ 426.13842 192.9
[M+K]+ 447.06776 192.1
[M+H-H2O]+ 391.10186 177.7
[M+HCOO]- 453.10280 206.3
[M+CH3COO]- 467.11845 220.6
[M+Na-2H]- 429.07927 185.1
[M]+ 408.10405 188.5
[M]- 408.10515 188.5
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.