Molecule

ID:3791

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₂N₃O₂₃P₃
Molecular Mass
775.395663
Exact Mass
775.06394419
Charge
0
InChI
InChI=1S/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9+,11-,12+,13+,14-,15-,16-,17+,20+/m1/s1
InChIKey
NLBIPGBVVPCESQ-ZEVJXODCSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[P@](=O)(O[P@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)OC(C(=O)O)(OP(=O)(O)O)C)NC(=O)C
Isomeric Smiles
CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1OC(C)(OP(=O)(O)O)C(=O)O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
0.795335
H Acceptors
19
H Donor
11
LogD (pH = 5.5)
-14.381409
LogD (pH = 7.4)
-17.067093
Log P
-5.098882
Molar Refractivity
145.4677
Polarizability
60.0478
Polar Surface Area
393.47
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.8
LOG S
-1.76
Solubility (Water)
1.36e+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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