Molecule

ID:132506

General Information
Structure
MolImage
Molecular Formula
C₆H₁₉NO₁₈P₄
Molecular Mass
517.106004
Exact Mass
516.95525929
Charge
0
InChI
InChI=1S/C6H16O18P4.H3N/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14;/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1H3/t1-,2+,3-,4+,5-,6+;
InChIKey
ANQVRWQIKKBLLK-PWRMZBPBSA-N
Canonic Smiles
O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O.N
Isomeric Smiles
[C@H]1([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O.N
Calculated Properties
JChem
Acid pKa
0.35176045
H Acceptors
14
H Donor
10
LogD (pH = 5.5)
-14.225343
LogD (pH = 7.4)
-19.164194
Log P
-4.2762737
Molar Refractivity
79.2666
Polarizability
33.802597
Polar Surface Area
307.5
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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