CID 5271097

(2s)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-2-yl)-2-(diisopropoxyphosphorylmethoxy)propan-1-ol

Structural Information

Molecular Formula
C14H26N7O5P
SMILES
CC(C)OP(=O)(CO[C@@H](CN1N=C2C(=NC(=NC2=N1)N)N)CO)OC(C)C
InChI
InChI=1S/C14H26N7O5P/c1-8(2)25-27(23,26-9(3)4)7-24-10(6-22)5-21-19-11-12(15)17-14(16)18-13(11)20-21/h8-10,22H,5-7H2,1-4H3,(H4,15,16,17,18,20)/t10-/m0/s1
InChIKey
HIGQDUFAIILFBT-JTQLQIEISA-N
Compound name
(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-2-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.1733 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.18058 193.4
[M+Na]+ 426.16252 198.4
[M-H]- 402.16602 189.3
[M+NH4]+ 421.20712 199.0
[M+K]+ 442.13646 198.0
[M+H-H2O]+ 386.17056 181.8
[M+HCOO]- 448.17150 212.2
[M+CH3COO]- 462.18715 227.5
[M+Na-2H]- 424.14797 192.1
[M]+ 403.17275 198.6
[M]- 403.17385 198.6
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.