CID 500202

Nsc666556

Structural Information

Molecular Formula
C11H12N4O6
SMILES
C1=C2C(=O)NC(=O)N(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H12N4O6/c16-2-5-6(17)7(18)10(21-5)15-8-4(1-12-3-13-8)9(19)14-11(15)20/h1,3,5-7,10,16-18H,2H2,(H,14,19,20)/t5-,6-,7-,10-/m1/s1
InChIKey
BPJZGXHFWZQWHJ-DAGMQNCNSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[4,5-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.07568 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08296 164.8
[M+Na]+ 319.06490 175.3
[M-H]- 295.06840 164.1
[M+NH4]+ 314.10950 173.7
[M+K]+ 335.03884 171.2
[M+H-H2O]+ 279.07294 156.7
[M+HCOO]- 341.07388 176.7
[M+CH3COO]- 355.08953 193.1
[M+Na-2H]- 317.05035 167.0
[M]+ 296.07513 164.6
[M]- 296.07623 164.6
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.