CID 13066294

Chebi:145541

Structural Information

Molecular Formula
C10H16N5O13P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(4(26-10)1-25-29(17,18)19)27-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey
OCAVMIYYCZYQAY-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

506.99576 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.00304 196.5
[M+Na]+ 529.98498 201.4
[M-H]- 505.98848 191.0
[M+NH4]+ 525.02958 196.0
[M+K]+ 545.95892 198.1
[M+H-H2O]+ 489.99302 181.9
[M+HCOO]- 551.99396 198.8
[M+CH3COO]- 566.00961 229.8
[M+Na-2H]- 527.97043 188.8
[M]+ 506.99521 186.3
[M]- 506.99631 186.3
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

patents stripe