CID 119119

Ddctp

Structural Information

Molecular Formula
C9H16N3O12P3
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
InChIKey
ARLKCWCREKRROD-POYBYMJQSA-N
Compound name
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

79
References

7590
Patents

450.9947 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.00198 184.2
[M+Na]+ 473.98392 185.3
[M-H]- 449.98742 180.1
[M+NH4]+ 469.02852 180.5
[M+K]+ 489.95786 189.8
[M+H-H2O]+ 433.99196 170.3
[M+HCOO]- 495.99290 210.5
[M+CH3COO]- 510.00855 220.4
[M+Na-2H]- 471.96937 188.2
[M]+ 450.99415 186.1
[M]- 450.99525 186.1
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.