Molecule

ID:3138

General Information
Structure
Molecular Formula
C₂₁H₂₈N₇O₁₇P₃
Molecular Mass
743.405003
Exact Mass
743.07545236
Charge
0
InChI
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
InChIKey
XJLXINKUBYWONI-XCSFTKGKSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)[O-]
Isomeric Smiles
NC(=O)c1ccc[n+](c1)[C@@H]1O[C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](OP(=O)(O)O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.65010595
H Acceptors
17
H Donor
8
LogD (pH = 5.5)
-13.794226
LogD (pH = 7.4)
-15.51892
Log P
-11.463356
Molar Refractivity
151.7481
Polarizability
60.78195
Polar Surface Area
367.62
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.81
LOG S
-2.22
Solubility (Water)
4.84e+00 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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