Molecule

ID:2230

General Information
Structure
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Molecular Formula
C₂₂H₂₉N₇O₁₃P₂
Molecular Mass
661.452282
Exact Mass
661.12985728
Charge
0
InChI
InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/t11-,12+,13+,15-,16-,17+,18-,22-/m1/s1
InChIKey
DGPLSUKWXXSBCU-QQWIQQAJSA-N
Canonic Smiles
O[C@H]1[C@H](O)[C@H](C[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)O)n1cnc2c1ncnc2N)O)[O-]
Isomeric Smiles
NC(=O)c1ccc[n+](c1)[C@H]1C[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
1.792645
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-11.186946
LogD (pH = 7.4)
-11.448532
Log P
-10.49636
Molar Refractivity
144.6133
Polarizability
57.163822
Polar Surface Area
311.86
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.87
LOG S
-2.54
Solubility (Water)
2.06e+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
No Data Available
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Molecule Details
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References
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Bioactivity
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