CID 135446940

2-amino-9-[(4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]-1h-purin-6-one

Structural Information

Molecular Formula
C10H13N5O4
SMILES
C1C([C@@H]([C@H](O1)CO)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C10H13N5O4/c11-10-13-8-6(9(18)14-10)12-3-15(8)4-2-19-5(1-16)7(4)17/h3-5,7,16-17H,1-2H2,(H3,11,13,14,18)/t4?,5-,7+/m1/s1
InChIKey
DEEZTMBYCAECGS-POZMTGOASA-N
Compound name
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

267.09674 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.104016 157.1
[M+Na]+ 290.085958 167.6
[M-H]- 266.089464 157.8
[M+NH4]+ 285.130563 169.3
[M+K]+ 306.059898 163.8
[M+H-H2O]+ 250.094000 149.5
[M+HCOO]- 312.094941 173.2
[M+CH3COO]- 326.110591 167.9
[M+Na-2H]- 288.071406 158.7
[M]+ 267.09619142 156.5
[M]- 267.09728858 156.5
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

patents stripe