CID 135857559

Chebi:141574

Structural Information

Molecular Formula
C12H17N5O13P2
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)NC(C=O)O
InChI
InChI=1S/C12H17N5O13P2/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(29-11)2-28-32(26,27)30-31(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H,26,27)(H2,23,24,25)(H2,14,15,16,22)/t4-,5?,7-,8-,11-/m1/s1
InChIKey
QDSKEQBPIYYJRK-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]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.02982 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.03710 198.0
[M+Na]+ 524.01904 203.1
[M+NH4]+ 519.06364 199.5
[M+K]+ 539.99298 202.0
[M-H]- 500.02254 192.9
[M+Na-2H]- 522.00449 198.7
[M]+ 501.02927 197.2
[M]- 501.03037 197.2
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.