Molecule

ID:4211

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₇O₈PS
Molecular Mass
559.533061
Exact Mass
559.16141859
Charge
0
InChI
InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
InChIKey
KBOGUFFJCBPJEH-SQGSUPJISA-N
Canonic Smiles
O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCCO[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O
Isomeric Smiles
Nc1c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)c2ncn1
Calculated Properties
JChem
Acid pKa
1.8544706
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-3.5250561
LogD (pH = 7.4)
-3.491986
Log P
-3.5941777
Molar Refractivity
130.6037
Polarizability
51.589382
Polar Surface Area
216.2
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.04
LOG S
-2.47
Solubility (Water)
1.90e+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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