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 198.9
[M+Na]+ 564.05032 201.0
[M-H]- 540.05382 194.1
[M+NH4]+ 559.09492 199.0
[M+K]+ 580.02426 210.3
[M+H-H2O]+ 524.05836 191.3
[M+HCOO]- 586.05930 201.5
[M+CH3COO]- 600.07495 206.1
[M+Na-2H]- 562.03577 192.1
[M]+ 541.06055 192.2
[M]- 541.06165 192.2
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.