CID 11967938

Nprearautp

Structural Information

Molecular Formula
C12H19N2O15P3
SMILES
C/C=C/C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C12H19N2O15P3/c1-2-3-6-4-14(12(18)13-10(6)17)11-9(16)8(15)7(27-11)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-4,7-9,11,15-16H,5H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/b3-2+/t7-,8-,9+,11-/m1/s1
InChIKey
MQYNFGJTPUBUGX-BUHFYHPRSA-N
Compound name
[[(2R,3S,4S,5R)-5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.9998 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.00708 192.7
[M+Na]+ 546.98902 196.9
[M-H]- 522.99252 190.3
[M+NH4]+ 542.03362 192.7
[M+K]+ 562.96296 190.6
[M+H-H2O]+ 506.99706 179.7
[M+HCOO]- 568.99800 195.7
[M+CH3COO]- 583.01365 228.8
[M+Na-2H]- 544.97447 195.1
[M]+ 523.99925 180.0
[M]- 524.00035 180.0
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.