CID 49866746

3865wqk2vp

Structural Information

Molecular Formula
C9H13IN3O7P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)O
InChI
InChI=1S/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey
JYCZFDPCUJKMMG-RRKCRQDMSA-N
Compound name
[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

432.95358 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.96086 184.9
[M+Na]+ 455.94280 184.8
[M-H]- 431.94630 178.3
[M+NH4]+ 450.98740 190.0
[M+K]+ 471.91674 189.8
[M+H-H2O]+ 415.95084 171.8
[M+HCOO]- 477.95178 200.3
[M+CH3COO]- 491.96743 208.7
[M+Na-2H]- 453.92825 172.0
[M]+ 432.95303 182.3
[M]- 432.95413 182.3
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

patents stripe