CID 454449

3'-shddctp

Structural Information

Molecular Formula
C9H16N3O12P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)S
InChI
InChI=1S/C9H16N3O12P3S/c10-7-1-2-12(9(13)11-7)8-3-6(28)5(22-8)4-21-26(17,18)24-27(19,20)23-25(14,15)16/h1-2,5-6,8,28H,3-4H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+,8-/m1/s1
InChIKey
NNGHJVIFXDFMGO-GKROBHDKSA-N
Compound name
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

132
Patents

482.96677 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.97405 184.5
[M+Na]+ 505.95599 185.3
[M-H]- 481.95949 180.4
[M+NH4]+ 501.00059 186.8
[M+K]+ 521.92993 189.1
[M+H-H2O]+ 465.96403 170.8
[M+HCOO]- 527.96497 207.7
[M+CH3COO]- 541.98062 225.2
[M+Na-2H]- 503.94144 187.7
[M]+ 482.96622 187.9
[M]- 482.96732 187.9
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.