CID 137314856

Schembl25402880

Structural Information

Molecular Formula
C12H17N5O4
SMILES
CC[C@]1([C@H](C[C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)CO
InChI
InChI=1S/C12H17N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h5-7,18-19H,2-4H2,1H3,(H3,13,15,16,20)/t6-,7+,12+/m0/s1
InChIKey
CGYIGOHUUYKKJD-QRPMWFLTSA-N
Compound name
2-amino-9-[(2R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

295.12805 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13533 164.4
[M+Na]+ 318.11727 175.1
[M-H]- 294.12077 165.2
[M+NH4]+ 313.16187 177.6
[M+K]+ 334.09121 171.2
[M+H-H2O]+ 278.12531 157.2
[M+HCOO]- 340.12625 180.0
[M+CH3COO]- 354.14190 174.9
[M+Na-2H]- 316.10272 166.6
[M]+ 295.12750 164.9
[M]- 295.12860 164.9
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

patents stripe