CID 135857553

Chebi:141571

Structural Information

Molecular Formula
C12H18N5O16P3
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)NC(C=O)O
InChI
InChI=1S/C12H18N5O16P3/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(31-11)2-30-35(26,27)33-36(28,29)32-34(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H,26,27)(H,28,29)(H2,23,24,25)(H2,14,15,16,22)/t4-,5?,7-,8-,11-/m1/s1
InChIKey
UOSQWCIOFGIVKX-VXSOYKKHSA-N
Compound name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-[(1-hydroxy-2-oxoethyl)amino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.99615 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.00343 204.3
[M+Na]+ 603.98537 207.8
[M-H]- 579.98887 199.9
[M+NH4]+ 599.02997 203.7
[M+K]+ 619.95931 204.7
[M+H-H2O]+ 563.99341 190.0
[M+HCOO]- 625.99435 206.2
[M+CH3COO]- 640.01000 241.6
[M+Na-2H]- 601.97082 198.3
[M]+ 580.99560 193.8
[M]- 580.99670 193.8
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.