CID 3010409

2(1h)-pyrimidinone, 4-amino-3,4-dihydro-5-iodo-1-((6r,7r)-tetrahydro-2,7-dihydroxy-2-oxido-4h-furo(3,2-d)-1,3,2-dioxaphosphorin-6-yl)-, ion(1-)

Structural Information

Molecular Formula
C9H11IN3O7P
SMILES
C1C2C([C@H]([C@@H](O2)N3C=C(C(=NC3=O)N)I)O)OP(=O)(O1)O
InChI
InChI=1S/C9H11IN3O7P/c10-3-1-13(9(15)12-7(3)11)8-5(14)6-4(19-8)2-18-21(16,17)20-6/h1,4-6,8,14H,2H2,(H,16,17)(H2,11,12,15)/t4?,5-,6?,8-/m1/s1
InChIKey
NQRQITRTZJBAOM-DVMOCUDESA-N
Compound name
4-amino-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-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.93793 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.94521 180.3
[M+Na]+ 453.92715 182.1
[M-H]- 429.93065 176.9
[M+NH4]+ 448.97175 186.6
[M+K]+ 469.90109 188.8
[M+H-H2O]+ 413.93519 167.9
[M+HCOO]- 475.93613 193.8
[M+CH3COO]- 489.95178 211.0
[M+Na-2H]- 451.91260 169.4
[M]+ 430.93738 178.4
[M]- 430.93848 178.4
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.