Molecule

ID:3321

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈N₇O₂₄P₅
Molecular Mass
893.326925
Exact Mass
892.98737796
Charge
0
InChI
InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1
InChIKey
CPTLFMDLEWCNMJ-YZCDDZTHSA-N
Canonic Smiles
O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.3856845
H Acceptors
22
H Donor
11
LogD (pH = 5.5)
-16.750929
LogD (pH = 7.4)
-17.295076
Log P
-9.68895
Molar Refractivity
166.3467
Polarizability
67.917015
Polar Surface Area
460.29
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.29
LOG S
-2.14
Solubility (Water)
6.52e+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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