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 197.5
[M+Na]+ 524.01904 200.7
[M-H]- 500.02254 191.1
[M+NH4]+ 519.06364 196.7
[M+K]+ 539.99298 198.5
[M+H-H2O]+ 484.02708 182.5
[M+HCOO]- 546.02802 199.3
[M+CH3COO]- 560.04367 228.6
[M+Na-2H]- 522.00449 192.9
[M]+ 501.02927 191.7
[M]- 501.03037 191.7
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.