CID 3007219

127880-96-0

Structural Information

Molecular Formula
C12H12IN5O3
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)I)N)C#N
InChI
InChI=1S/C12H12IN5O3/c13-8-9(20)6(3-19)21-12(8)18-2-5(1-14)7-10(15)16-4-17-11(7)18/h2,4,6,8-9,12,19-20H,3H2,(H2,15,16,17)/t6-,8+,9-,12-/m1/s1
InChIKey
IMAPDARMZOMLIG-IQEPQDSISA-N
Compound name
4-amino-7-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

400.9985 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.00578 169.8
[M+Na]+ 423.98772 174.9
[M-H]- 399.99122 164.7
[M+NH4]+ 419.03232 177.2
[M+K]+ 439.96166 175.4
[M+H-H2O]+ 383.99576 152.5
[M+HCOO]- 445.99670 179.6
[M+CH3COO]- 460.01235 175.2
[M+Na-2H]- 421.97317 159.7
[M]+ 400.99795 162.9
[M]- 400.99905 162.9
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.