CID 3005968

4-amino-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidine-2-thione

Structural Information

Molecular Formula
C9H12IN3O4S
SMILES
C1=C(C(=NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)I
InChI
InChI=1S/C9H12IN3O4S/c10-3-1-13(9(18)12-7(3)11)8-6(16)5(15)4(2-14)17-8/h1,4-6,8,14-16H,2H2,(H2,11,12,18)/t4-,5-,6+,8-/m1/s1
InChIKey
PQSMDVPTYWTKJG-MNCSTQPFSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.95932 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.96660 172.8
[M+Na]+ 407.94854 175.1
[M-H]- 383.95204 167.6
[M+NH4]+ 402.99314 180.8
[M+K]+ 423.92248 176.8
[M+H-H2O]+ 367.95658 162.9
[M+HCOO]- 429.95752 180.0
[M+CH3COO]- 443.97317 200.2
[M+Na-2H]- 405.93399 158.6
[M]+ 384.95877 169.5
[M]- 384.95987 169.5
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.