CID 455319

Arabinofuranosylcytosine 5'-triphosphate

Structural Information

Molecular Formula
C9H18N3O14P3
SMILES
C1=CN(C(=O)NC1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C9H18N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4-8,13-14H,3,10H2,(H,11,15)(H,19,20)(H,21,22)(H2,16,17,18)/t4-,5?,6-,7+,8-/m1/s1
InChIKey
GUHXSYLPROPIDM-RYXNKOGWSA-N
Compound name
[[(2R,3S,4S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

485.00015 Da
Monoisotopic Mass

-8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.00743 188.1
[M+Na]+ 507.98937 190.9
[M-H]- 483.99287 184.0
[M+NH4]+ 503.03397 187.5
[M+K]+ 523.96331 188.2
[M+H-H2O]+ 467.99741 174.8
[M+HCOO]- 529.99835 190.5
[M+CH3COO]- 544.01400 224.9
[M+Na-2H]- 505.97482 192.3
[M]+ 484.99960 174.2
[M]- 485.00070 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.