CID 6913769

Nsc695649

Structural Information

Molecular Formula
C18H25N6O9PS
SMILES
C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)CO)OP(=S)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)O
InChI
InChI=1S/C18H25N6O9PS/c19-13-1-3-23(17(27)21-13)15-5-9(26)12(32-15)8-30-34(29,35)33-10-6-16(31-11(10)7-25)24-4-2-14(20)22-18(24)28/h1-4,9-12,15-16,25-26H,5-8H2,(H,29,35)(H2,19,21,27)(H2,20,22,28)/t9?,10-,11+,12?,15?,16+,34?/m1/s1
InChIKey
GMUHMSYUIHADOJ-DGQCTUGUSA-N
Compound name
4-amino-1-[5-[[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.11414 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.12142 212.2
[M+Na]+ 555.10336 215.7
[M-H]- 531.10686 217.0
[M+NH4]+ 550.14796 210.6
[M+K]+ 571.07730 215.3
[M+H-H2O]+ 515.11140 202.1
[M+HCOO]- 577.11234 223.8
[M+CH3COO]- 591.12799 242.7
[M+Na-2H]- 553.08881 222.2
[M]+ 532.11359 213.1
[M]- 532.11469 213.1
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.