CID 25245253

Uridine-5'-diphosphate chloroacetol

Structural Information

Molecular Formula
C12H17ClN2O13P2
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC(=O)CCl)O)O
InChI
InChI=1S/C12H17ClN2O13P2/c13-3-6(16)4-25-29(21,22)28-30(23,24)26-5-7-9(18)10(19)11(27-7)15-2-1-8(17)14-12(15)20/h1-2,7,9-11,18-19H,3-5H2,(H,21,22)(H,23,24)(H,14,17,20)/t7-,9-,10-,11-/m1/s1
InChIKey
RTOKQNPULGAVTE-QCNRFFRDSA-N
Compound name
[(3-chloro-2-oxopropoxy)-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.98944 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.99672 186.1
[M+Na]+ 516.97866 189.9
[M-H]- 492.98216 183.5
[M+NH4]+ 512.02326 188.7
[M+K]+ 532.95260 191.9
[M+H-H2O]+ 476.98670 176.0
[M+HCOO]- 538.98764 202.2
[M+CH3COO]- 553.00329 223.4
[M+Na-2H]- 514.96411 186.8
[M]+ 493.98889 193.0
[M]- 493.98999 193.0
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.