Molecule

ID:4004

General Information
Structure
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Molecular Formula
C₂₆H₃₅N₇O₁₅P₂
Molecular Mass
747.541522
Exact Mass
747.16663672
Charge
0
InChI
InChI=1S/C26H35N7O15P2/c1-3-14(34)11(2)12-4-5-32(6-13(12)23(28)39)25-20(37)18(35)15(46-25)7-44-49(40,41)48-50(42,43)45-8-16-19(36)21(38)26(47-16)33-10-31-17-22(27)29-9-30-24(17)33/h4-6,9-11,15-16,18-21,25-26,35-38H,3,7-8H2,1-2H3,(H5-,27,28,29,30,39,40,41,42,43)/t11-,15-,16-,18-,19-,20+,21+,25+,26+/m0/s1
InChIKey
BZJFKYRGSZWSLT-LCFZZZLDSA-N
Canonic Smiles
CCC(=O)[C@H](c1cc[n+](cc1C(=O)N)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)[O-])C
Isomeric Smiles
CCC(=O)[C@@H](C)c1cc[n+](cc1C(=O)N)[C@@H]1O[C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
-7.028098
H Acceptors
16
H Donor
7
LogD (pH = 5.5)
-9.939202
LogD (pH = 7.4)
-10.196176
Log P
-9.250521
Molar Refractivity
164.9353
Polarizability
65.39102
Polar Surface Area
338.16
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.51
LOG S
-2.65
Solubility (Water)
1.81e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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