Molecule

ID:132416

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₉N₆O₁₅P₃
Molecular Mass
816.583143
Exact Mass
816.16862447
Charge
0
InChI
InChI=1S/C24H24N5O15P3.C6H15N/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13;1-4-7(5-2)6-3/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1
InChIKey
HVOVBTNCGADRTH-WBLDMZOZSA-N
Canonic Smiles
O[C@@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O.CCN(CC)CC
Isomeric Smiles
CCN(CC)CC.c1ccc(cc1)C(=O)c1ccc(cc1)C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.89524955
H Acceptors
15
H Donor
6
LogD (pH = 5.5)
-5.8753133
LogD (pH = 7.4)
-6.51515
Log P
-2.0429828
Molar Refractivity
156.2118
Polarizability
61.393444
Polar Surface Area
302.27
Rotatable Bonds
16
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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