Molecule

ID:3032

General Information
Structure
MolImage
Molecular Formula
C₆H₁₇O₂₁P₅
Molecular Mass
580.055385
Exact Mass
579.89504071
Charge
0
InChI
InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6+/m0/s1
InChIKey
CTPQAXVNYGZUAJ-WPRNADSXSA-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)OP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.18812706
H Acceptors
16
H Donor
11
LogD (pH = 5.5)
-14.501955
LogD (pH = 7.4)
-19.744932
Log P
-4.39984
Molar Refractivity
90.1395
Polarizability
38.50862
Polar Surface Area
354.03
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.14
LOG S
-1.64
Solubility (Water)
1.34e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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