CID 162421355

1x

Structural Information

Molecular Formula
C28H39N12O20P3
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)N)O
InChI
InChI=1S/C28H39N12O20P3/c29-13-1-3-38(27(44)36-13)25-18(42)20(11(57-25)6-53-61(46,47)48)59-63(51,52)55-7-12-21(19(43)26(58-12)39-4-2-14(30)37-28(39)45)60-62(49,50)54-5-10-15(31)17(41)24(56-10)40-9-35-16-22(32)33-8-34-23(16)40/h1-4,8-12,15,17-21,24-26,41-43H,5-7,31H2,(H,49,50)(H,51,52)(H2,29,36,44)(H2,30,37,45)(H2,32,33,34)(H2,46,47,48)/t10-,11-,12-,15-,17-,18-,19-,20-,21-,24-,25-,26-/m1/s1
InChIKey
IQYXAXVJIHEEQX-JIBYWDMLSA-N
Compound name
[(2R,3S,4R,5R)-3-[[(2S,3S,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.1616 Da
Monoisotopic Mass

-12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.16888 273.9
[M+Na]+ 979.15082 282.3
[M+NH4]+ 974.19542 278.8
[M+K]+ 995.12476 280.6
[M-H]- 955.15432 274.6
[M+Na-2H]- 977.13627 272.3
[M]+ 956.16105 277.5
[M]- 956.16215 277.5
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.