CID 6452922

Chebi:145540

Structural Information

Molecular Formula
C10H18N5O19P5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N
InChI
InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(31-38(25,26)32-35(17,18)19)4(30-10)1-29-37(23,24)34-39(27,28)33-36(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey
BEZXPSZCIDIMAS-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

23
Patents

666.9284 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.93568 211.7
[M+Na]+ 689.91762 217.9
[M+NH4]+ 684.96222 213.5
[M+K]+ 705.89156 216.7
[M-H]- 665.92112 207.7
[M+Na-2H]- 687.90307 205.2
[M]+ 666.92785 211.4
[M]- 666.92895 211.4
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

patents stripe