CID 3004988

Nsc666557

Structural Information

Molecular Formula
C11H12N4O5S
SMILES
C1=C2C(=S)NC(=O)N(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H12N4O5S/c16-2-5-6(17)7(18)10(20-5)15-8-4(1-12-3-13-8)9(21)14-11(15)19/h1,3,5-7,10,16-18H,2H2,(H,14,19,21)/t5-,6-,7-,10-/m1/s1
InChIKey
PLGLOKYUMNRDFF-DAGMQNCNSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimido[4,5-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.05283 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06011 168.2
[M+Na]+ 335.04205 179.2
[M-H]- 311.04555 167.6
[M+NH4]+ 330.08665 177.4
[M+K]+ 351.01599 173.7
[M+H-H2O]+ 295.05009 161.6
[M+HCOO]- 357.05103 175.6
[M+CH3COO]- 371.06668 177.5
[M+Na-2H]- 333.02750 168.0
[M]+ 312.05228 169.1
[M]- 312.05338 169.1
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.