CID 135491380

2-amino-9-((2s,3s)-2,3-bis-hydroxymethyl-pyrrolidin-1-yl)-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula
C11H16N6O3
SMILES
C1CN([C@@H]([C@H]1CO)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H16N6O3/c12-11-14-9-8(10(20)15-11)13-5-17(9)16-2-1-6(3-18)7(16)4-19/h5-7,18-19H,1-4H2,(H3,12,14,15,20)/t6-,7-/m1/s1
InChIKey
UEWUROJLCOKHNX-RNFRBKRXSA-N
Compound name
2-amino-9-[(2S,3S)-2,3-bis(hydroxymethyl)pyrrolidin-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.1284 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13568 162.9
[M+Na]+ 303.11762 173.0
[M-H]- 279.12112 161.7
[M+NH4]+ 298.16222 174.7
[M+K]+ 319.09156 167.5
[M+H-H2O]+ 263.12566 154.4
[M+HCOO]- 325.12660 178.2
[M+CH3COO]- 339.14225 172.6
[M+Na-2H]- 301.10307 163.5
[M]+ 280.12785 161.1
[M]- 280.12895 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.