Molecule

ID:70518

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₂N₅O₁₀P
Molecular Mass
521.458641
Exact Mass
521.18867888
Charge
0
InChI
InChI=1S/C17H28N5O4P.2CH2O3/c1-12(2)17(4)5-6-25-27(23,26-8-17)11-24-13(3)7-22-10-21-14-15(18)19-9-20-16(14)22;2*2-1(3)4/h9-10,12-13H,5-8,11H2,1-4H3,(H2,18,19,20);2*(H2,2,3,4)/t13-,17?,27?;;/m1../s1
InChIKey
KXQYMLSFFBOSQN-MFGVCEFXSA-N
Canonic Smiles
C[C@H](Cn1cnc2c1ncnc2N)OCP1(=O)OCCC(CO1)(C)C(C)C.OC(=O)O.OC(=O)O
Isomeric Smiles
C(=O)(O)O.C(=O)(O)O.C1(CCOP(=O)(CO[C@@H](Cn2cnc3c2ncnc3N)C)OC1)(C)C(C)C
Calculated Properties
JChem
Acid pKa
18.587572
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.684369
LogD (pH = 7.4)
1.8861072
Log P
1.8894616
Molar Refractivity
102.0599
Polarizability
40.065372
Polar Surface Area
114.38
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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