CID 135508730

[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2r,5r)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate

Structural Information

Molecular Formula
C20H25N10O10P
SMILES
C1[C@@H](O[C@@H](C1OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)CO)N5C=NC6=C(N=CN=C65)N
InChI
InChI=1S/C20H25N10O10P/c21-15-11-16(24-4-23-15)29(5-25-11)10-1-7(8(2-31)38-10)40-41(35,36)37-3-9-13(32)14(33)19(39-9)30-6-26-12-17(30)27-20(22)28-18(12)34/h4-10,13-14,19,31-33H,1-3H2,(H,35,36)(H2,21,23,24)(H3,22,27,28,34)/t7?,8-,9-,10-,13-,14-,19-/m1/s1
InChIKey
HRRYWQGTQIHMNB-GBXNKPMDSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.1493 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.15658 214.4
[M+Na]+ 619.13852 219.2
[M-H]- 595.14202 203.3
[M+NH4]+ 614.18312 213.5
[M+K]+ 635.11246 221.4
[M+H-H2O]+ 579.14656 199.8
[M+HCOO]- 641.14750 215.4
[M+CH3COO]- 655.16315 219.6
[M+Na-2H]- 617.12397 199.7
[M]+ 596.14875 218.4
[M]- 596.14985 218.4
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.