CID 177784833

102601-30-9

Structural Information

Molecular Formula
C15H25N3O16P2
SMILES
C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)O)O
InChI
InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(22)9(20)5(32-13)3-30-35(26,27)34-36(28,29)31-4-6-8(19)10(21)12(23)14(24)33-6/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6+,8+,9-,10-,11-,12+,13-,14-/m0/s1
InChIKey
RDXGBKXBZNLAOP-PEMISKSGSA-N
Compound name
[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.071 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.078276 212.8
[M+Na]+ 588.060218 214.6
[M-H]- 564.063724 208.1
[M+NH4]+ 583.104823 212.3
[M+K]+ 604.034158 213.2
[M+H-H2O]+ 548.068260 201.7
[M+HCOO]- 610.069201 214.7
[M+CH3COO]- 624.084851 244.4
[M+Na-2H]- 586.045666 221.5
[M]+ 565.07045142 204.4
[M]- 565.07154858 204.4
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.