CID 512609

99641-48-2

Structural Information

Molecular Formula
C9H10IN2O8P
SMILES
C1C2C([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)I)O)OP(=O)(O1)O
InChI
InChI=1S/C9H10IN2O8P/c10-3-1-12(9(15)11-7(3)14)8-5(13)6-4(19-8)2-18-21(16,17)20-6/h1,4-6,8,13H,2H2,(H,16,17)(H,11,14,15)/t4?,5-,6?,8-/m1/s1
InChIKey
KHLLWQOPKFKHDU-DVMOCUDESA-N
Compound name
1-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.92194 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.92922 174.9
[M+Na]+ 454.91116 177.2
[M-H]- 430.91466 170.8
[M+NH4]+ 449.95576 181.0
[M+K]+ 470.88510 183.6
[M+H-H2O]+ 414.91920 163.1
[M+HCOO]- 476.92014 187.1
[M+CH3COO]- 490.93579 206.1
[M+Na-2H]- 452.89661 164.7
[M]+ 431.92139 173.7
[M]- 431.92249 173.7
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.