CID 97361

2382-64-1

Structural Information

Molecular Formula
C18H24N5O13P
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O
InChI
InChI=1S/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)34-16)36-37(31,32)33-6-8-11(26)12(27)15(35-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
VSIFECIDUDPNRC-NCOIDOBVSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(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

549.11084 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.11812 212.9
[M+Na]+ 572.10006 215.9
[M-H]- 548.10356 205.7
[M+NH4]+ 567.14466 212.3
[M+K]+ 588.07400 214.5
[M+H-H2O]+ 532.10810 199.5
[M+HCOO]- 594.10904 214.5
[M+CH3COO]- 608.12469 219.0
[M+Na-2H]- 570.08551 214.0
[M]+ 549.11029 211.7
[M]- 549.11139 211.7
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.