Structure Database (LMSD)
Common Name
Hexanoyl-adenylate
Systematic Name
O-hexanoyl-adenosine monophosphate
Synonyms
LM ID
LMFA07080001
Formula
Exact Mass
Calculate m/z
445.136253
Sum Composition
Status
Active
3D model of Hexanoyl-adenylate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CTEJAJOBMJUFFB-RVXWVPLUSA-N
InChi (Click to copy)
InChI=1S/C16H24N5O8P/c1-2-3-4-5-10(22)29-30(25,26)27-6-9-12(23)13(24)16(28-9)21-8-20-11-14(17)18-7-19-15(11)21/h7-9,12-13,16,23-24H,2-6H2,1H3,(H,25,26)(H2,17,18,19)/t9-,12-,13-,16-/m1/s1
SMILES (Click to copy)
N1(C2=C(C(=NC=N2)N)N=C1)[C@H]1[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OC(=O)CCCCC)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
2
Rotatable Bonds
10
Van der Waals Molecular Volume
358.43
Topological Polar Surface Area
194.21
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
13
logP
1.58
Molar Refractivity
103.56
Admin
Created at
-
Updated at
11th Jul 2022