CID 474356

1-(.beta.-d-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C11H13N5O5
SMILES
C1=CN(C(=O)N=C1N2C=NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H13N5O5/c17-3-6-8(18)9(19)10(21-6)15-2-1-7(14-11(15)20)16-5-12-4-13-16/h1-2,4-6,8-10,17-19H,3H2/t6-,8-,9-,10-/m1/s1
InChIKey
TYXGGRRHTHFYJA-PEBGCTIMSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.09167 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09895 163.6
[M+Na]+ 318.08089 173.1
[M-H]- 294.08439 165.4
[M+NH4]+ 313.12549 172.2
[M+K]+ 334.05483 170.1
[M+H-H2O]+ 278.08893 154.5
[M+HCOO]- 340.08987 177.8
[M+CH3COO]- 354.10552 173.6
[M+Na-2H]- 316.06634 163.1
[M]+ 295.09112 163.8
[M]- 295.09222 163.8
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.