CID 135398599

Dgtp

Structural Information

Molecular Formula
C10H16N5O13P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKey
HAAZLUGHYHWQIW-KVQBGUIXSA-N
Compound name
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

408
References

95375
Patents

506.99576 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.00304 194.7
[M+Na]+ 529.98498 199.5
[M-H]- 505.98848 189.2
[M+NH4]+ 525.02958 194.2
[M+K]+ 545.95892 196.2
[M+H-H2O]+ 489.99302 180.1
[M+HCOO]- 551.99396 197.0
[M+CH3COO]- 566.00961 229.1
[M+Na-2H]- 527.97043 186.9
[M]+ 506.99521 184.5
[M]- 506.99631 184.5
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.