CID 470027

4,6-diamino-7-ribosylpyrrolo[2,3-d]-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C12H14N6O4
SMILES
C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N)N
InChI
InChI=1S/C12H14N6O4/c13-1-4-6-9(14)16-3-17-11(6)18(10(4)15)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-21H,2,15H2,(H2,14,16,17)/t5-,7-,8-,12-/m1/s1
InChIKey
GPEPWIICLLUDAS-JTFADIMSSA-N
Compound name
4,6-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.10767 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11495 167.4
[M+Na]+ 329.09689 178.2
[M-H]- 305.10039 167.3
[M+NH4]+ 324.14149 177.3
[M+K]+ 345.07083 174.1
[M+H-H2O]+ 289.10493 153.0
[M+HCOO]- 351.10587 180.6
[M+CH3COO]- 365.12152 175.7
[M+Na-2H]- 327.08234 166.5
[M]+ 306.10712 161.1
[M]- 306.10822 161.1
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.