CID 49866641

Pd041540

Structural Information

Molecular Formula
C15H28N5O17P3
SMILES
C1N[C@H](C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)N
InChI
InChI=1S/C15H28N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h4-6,8-12,14-15,17-18,21-24H,1-3,16H2,(H,28,29)(H,30,31)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,12-,14-,15-/m1/s1
InChIKey
QHNQLFGTVLWISK-MQSGHBOVSA-N
Compound name
[[(2R,3R,4R,5R)-5-[(6R)-6-amino-1,2,3,6-tetrahydropurin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.06934 Da
Monoisotopic Mass

-12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.07662 220.7
[M+Na]+ 666.05856 222.2
[M-H]- 642.06206 215.2
[M+NH4]+ 661.10316 219.3
[M+K]+ 682.03250 227.3
[M+H-H2O]+ 626.06660 208.5
[M+HCOO]- 688.06754 221.4
[M+CH3COO]- 702.08319 225.7
[M+Na-2H]- 664.04401 213.5
[M]+ 643.06879 203.5
[M]- 643.06989 203.5
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.