CID 127308

Buadatp

Structural Information

Molecular Formula
C20H29N6O12P3
SMILES
CCCCC1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
InChI
InChI=1S/C20H29N6O12P3/c1-2-3-4-12-5-7-13(8-6-12)23-20-24-18(21)17-19(25-20)26(11-22-17)16-9-14(27)15(36-16)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h5-8,11,14-16,27H,2-4,9-10H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H3,21,23,24,25)/t14-,15+,16+/m0/s1
InChIKey
FIXMJCWSNNGOFC-ARFHVFGLSA-N
Compound name
[[(2R,3S,5R)-5-[6-amino-2-(4-butylanilino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

9
Patents

638.10565 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.11293 225.7
[M+Na]+ 661.09487 231.5
[M+NH4]+ 656.13947 227.7
[M+K]+ 677.06881 229.1
[M-H]- 637.09837 221.7
[M+Na-2H]- 659.08032 223.5
[M]+ 638.10510 225.7
[M]- 638.10620 225.7
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

patents stripe