Structure Database (LMSD)
Common Name
Dephospho-CoA
Systematic Name
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid
Synonyms
3D model of Dephospho-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KDTSHFARGAKYJN-IBOSZNHHSA-N
InChi (Click to copy)
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCS)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
3
Aromatic Rings
2
Rotatable Bonds
16
Van der Waals Molecular Volume
546.58
Topological Polar Surface Area
302.10
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
20
logP
1.13
Molar Refractivity
156.80
Admin
Created at
-
Updated at
23rd Aug 2021