CID 135857561

Chebi:141575

Structural Information

Molecular Formula
C13H18N5O10P
SMILES
CC(=O)C(NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O
InChI
InChI=1S/C13H18N5O10P/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(28-12)2-27-29(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H2,24,25,26)(H2,15,16,17,23)/t5-,7-,8-,10?,12-/m1/s1
InChIKey
RHIXZSUZFPBGGL-OOPGLKBPSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-[(1-hydroxy-2-oxopropyl)amino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.07913 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.08641 189.4
[M+Na]+ 458.06835 193.5
[M-H]- 434.07185 185.9
[M+NH4]+ 453.11295 192.2
[M+K]+ 474.04229 194.3
[M+H-H2O]+ 418.07639 180.5
[M+HCOO]- 480.07733 202.6
[M+CH3COO]- 494.09298 219.4
[M+Na-2H]- 456.05380 193.0
[M]+ 435.07858 190.7
[M]- 435.07968 190.7
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.