Molecule

ID:2081

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₇O₁₇P₃
Molecular Mass
745.420883
Exact Mass
745.09110243
Charge
0
InChI
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
InChIKey
ACFIXJIJDZMPPO-XCSFTKGKSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1N1C=CCC(=C1)C(=O)N)CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
Isomeric Smiles
NC(=O)C1=CN(C=CC1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](OP(=O)(O)O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.65010667
H Acceptors
18
H Donor
9
LogD (pH = 5.5)
-10.961866
LogD (pH = 7.4)
-12.689183
Log P
-7.4556303
Molar Refractivity
153.8726
Polarizability
61.29122
Polar Surface Area
364.15
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.13
LOG S
-2.14
Solubility (Water)
5.45e+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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