CID 172407803

Chebi:231870

Structural Information

Molecular Formula
C15H21N5O13P2
SMILES
C1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O)OC[C@@H]2[C@@H]3[C@H]([C@@H](O2)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O3)O)O
InChI
InChI=1S/C15H21N5O13P2/c16-15-18-12-8(13(23)19-15)17-4-20(12)14-11-10(32-35(26,27)33-11)7(30-14)3-29-34(24,25)31-9-5(22)2-28-6(9)1-21/h4-7,9-11,14,21-22H,1-3H2,(H,24,25)(H,26,27)(H3,16,18,19,23)/t5-,6+,7+,9-,10+,11+,14+/m0/s1
InChIKey
DIOMCVUGNKLGQE-ZVIMGNLFSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0611 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.06838 210.2
[M+Na]+ 564.05032 214.2
[M+NH4]+ 559.09492 210.8
[M+K]+ 580.02426 216.0
[M-H]- 540.05382 204.5
[M+Na-2H]- 562.03577 205.4
[M]+ 541.06055 208.7
[M]- 541.06165 208.7
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.