CID 472054

Cis-(+/-)-4-amino-1-[4-(triphosphonooxymethyl)-2-cyclopenten-1-yl]-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C10H16N3O11P3
SMILES
C1[C@@H](C=C[C@@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H16N3O11P3/c11-9-3-4-13(10(14)12-9)8-2-1-7(5-8)6-22-26(18,19)24-27(20,21)23-25(15,16)17/h1-4,7-8H,5-6H2,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/t7-,8+/m1/s1
InChIKey
ZXTSEKNVNNDUKY-SFYZADRCSA-N
Compound name
[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.99976 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.00704 184.3
[M+Na]+ 469.98898 186.0
[M-H]- 445.99248 179.8
[M+NH4]+ 465.03358 188.8
[M+K]+ 485.96292 188.8
[M+H-H2O]+ 429.99702 170.3
[M+HCOO]- 491.99796 212.3
[M+CH3COO]- 506.01361 219.8
[M+Na-2H]- 467.97443 187.3
[M]+ 446.99921 185.9
[M]- 447.00031 185.9
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.