CID 174112

Ara-tubercidin 5'-triphosphate

Structural Information

Molecular Formula
C11H17N4O13P3
SMILES
C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H17N4O13P3/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8+,11-/m1/s1
InChIKey
GVVRDIINMFAFEO-HGIWHZBTSA-N
Compound name
[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-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

506.0005 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.00778 196.6
[M+Na]+ 528.98972 202.0
[M-H]- 504.99322 192.9
[M+NH4]+ 524.03432 196.9
[M+K]+ 544.96366 199.7
[M+H-H2O]+ 488.99776 182.4
[M+HCOO]- 550.99870 199.6
[M+CH3COO]- 565.01435 229.6
[M+Na-2H]- 526.97517 192.2
[M]+ 505.99995 187.6
[M]- 506.00105 187.6
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.