Molecule

ID:3530

General Information
Structure
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Molecular Formula
C₂₁H₂₇N₇O₁₃P₂S
Molecular Mass
679.490702
Exact Mass
679.08627822
Charge
0
InChI
InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
InChIKey
UQYPZLRUJKCREN-XCSFTKGKSA-N
Canonic Smiles
O[C@H]1[C@H](COP(=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2cnc3c2ncnc3N)O)[O-])O[C@H]([C@@H]1O)[n+]1cccc(c1)C(=S)N
Isomeric Smiles
NC(=S)c1ccc[n+](c1)[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
1.7855344
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-10.2602005
LogD (pH = 7.4)
-10.514984
Log P
-9.571547
Molar Refractivity
148.8661
Polarizability
59.371506
Polar Surface Area
304.02
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.04
LOG S
-3.02
Solubility (Water)
7.03e-01 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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