CID 489913

4-amino-7-[(1s,3r)-3-(hydroxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C13H15N5O
SMILES
C1C[C@@H](C[C@@H]1CO)N2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C13H15N5O/c14-4-9-5-18(10-2-1-8(3-10)6-19)13-11(9)12(15)16-7-17-13/h5,7-8,10,19H,1-3,6H2,(H2,15,16,17)/t8-,10+/m1/s1
InChIKey
YVUZHHOAUXUSKU-SCZZXKLOSA-N
Compound name
4-amino-7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.12766 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.13494 157.5
[M+Na]+ 280.11688 168.3
[M-H]- 256.12038 158.4
[M+NH4]+ 275.16148 171.8
[M+K]+ 296.09082 161.8
[M+H-H2O]+ 240.12492 142.0
[M+HCOO]- 302.12586 173.4
[M+CH3COO]- 316.14151 167.1
[M+Na-2H]- 278.10233 158.4
[M]+ 257.12711 150.8
[M]- 257.12821 150.8
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.