Molecule

ID:130811

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₄NaO₁₀P
Molecular Mass
496.340911
Exact Mass
496.09712384
Charge
0
InChI
InChI=1S/C17H21N4O9P.Na.H2O/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;1H2/q;+1;/p-1/t11-,12+,14-;;/m0../s1
InChIKey
BHRVCJBIICJWTH-APQIITSESA-M
Canonic Smiles
O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O)O)O)c1c(n2)cc(c(c1)C)C.O.[Na+]
Isomeric Smiles
Cc1cc2c(cc1C)n(c1nc(=O)[nH]c(=O)c1n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O)O)O.O.[Na+]
Calculated Properties
JChem
Acid pKa
1.5655322
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-3.4562092
LogD (pH = 7.4)
-4.8923903
Log P
-1.1982645
Molar Refractivity
106.0196
Polarizability
39.881233
Polar Surface Area
204.41
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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