Molecule

ID:2973

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₇O₂₃P₅
Molecular Mass
891.354105
Exact Mass
891.00811341
Charge
0
InChI
InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12-,14+,15-,19-/m1/s1
InChIKey
JCFDSPQTEMXXLO-MZWJRZEOSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1CO[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)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](O)[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]3O[C@H]([C@H](O)[C@H]3O)n3cnc4c3ncnc4N)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
0.38568482
H Acceptors
21
H Donor
10
LogD (pH = 5.5)
-15.454723
LogD (pH = 7.4)
-15.997929
Log P
-8.392759
Molar Refractivity
169.1931
Polarizability
68.95607
Polar Surface Area
440.06
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.44
LOG S
-2.15
Solubility (Water)
6.30e+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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