Molecule

ID:131557

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈N₉O₁₀P
Molecular Mass
573.453681
Exact Mass
573.16967477
Charge
0
InChI
InChI=1S/C19H25N8O10P.H3N/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30;/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30);1H3
InChIKey
JZNMHBKGKVOTED-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1cnc2c1[nH]c(N)nc2=O)O)n1ccc(nc1=O)N.N
Isomeric Smiles
c1cn(c(=O)nc1N)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1cnc2c1[nH]c(nc2=O)N)O.N
Calculated Properties
JChem
Acid pKa
1.7965363
H Acceptors
14
H Donor
6
LogD (pH = 5.5)
-4.7667136
LogD (pH = 7.4)
-4.8831615
Log P
-3.352343
Molar Refractivity
122.805
Polarizability
47.964935
Polar Surface Area
258.67
Rotatable Bonds
8
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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