CID 135434789

[(2r,3r,4r,5r)-4-[2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethoxy-hydroxy-phosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate

Structural Information

Molecular Formula
C28H35N15O15P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCCOCN7C=NC8=C7N=C(NC8=O)N)O)N
InChI
InChI=1S/C28H35N15O15P2/c29-20-13-22(34-5-32-20)42(8-37-13)26-18(16(45)11(3-44)55-26)58-60(50,51)54-4-12-17(46)19(27(56-12)43-9-38-14-21(30)33-6-35-23(14)43)57-59(48,49)53-2-1-52-10-41-7-36-15-24(41)39-28(31)40-25(15)47/h5-9,11-12,16-19,26-27,44-46H,1-4,10H2,(H,48,49)(H,50,51)(H2,29,32,34)(H2,30,33,35)(H3,31,39,40,47)/t11-,12-,16-,17-,18-,19-,26-,27-/m1/s1
InChIKey
BPOLSUGBHOZFMH-ULRLVAIRSA-N
Compound name
[(2R,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

883.1912 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.19848 244.4
[M+Na]+ 906.18042 250.8
[M-H]- 882.18392 231.8
[M+NH4]+ 901.22502 243.1
[M+K]+ 922.15436 249.5
[M+H-H2O]+ 866.18846 230.1
[M+HCOO]- 928.18940 244.2
[M+CH3COO]- 942.20505 247.3
[M+Na-2H]- 904.16587 221.6
[M]+ 883.19065 248.8
[M]- 883.19175 248.8
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.