CID 493020

({[(2s,4r)-4-(6-aminopurin-9-yl)bicyclo[3.1.0]hex-2-yl]methyl}phosphinyloxy)(hydroxyphosphoryl) dihydrogen phosphate

Structural Information

Molecular Formula
C12H18N5O10P3
SMILES
C1[C@@H](C2CC2[C@@H]1N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C12H18N5O10P3/c13-11-10-12(15-4-14-11)17(5-16-10)9-1-6(7-2-8(7)9)3-25-29(21,22)27-30(23,24)26-28(18,19)20/h4-9H,1-3H2,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20)/t6-,7?,8?,9-/m1/s1
InChIKey
ADSQMYMWXRMFPE-MDVIFZSFSA-N
Compound name
[[(2S,4R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

485.02664 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.03392 203.3
[M+Na]+ 508.01586 207.0
[M-H]- 484.01936 199.6
[M+NH4]+ 503.06046 203.4
[M+K]+ 523.98980 205.9
[M+H-H2O]+ 468.02390 192.3
[M+HCOO]- 530.02484 226.1
[M+CH3COO]- 544.04049 230.2
[M+Na-2H]- 506.00131 205.6
[M]+ 485.02609 208.4
[M]- 485.02719 208.4
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.