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]+ 566.07828 212.8
[M+Na]+ 588.06022 214.6
[M-H]- 564.06372 208.1
[M+NH4]+ 583.10482 212.3
[M+K]+ 604.03416 213.2
[M+H-H2O]+ 548.06826 201.7
[M+HCOO]- 610.06920 214.7
[M+CH3COO]- 624.08485 244.4
[M+Na-2H]- 586.04567 221.5
[M]+ 565.07045 204.4
[M]- 565.07155 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.