Molecule

ID:2256

General Information
Structure
Molecular Formula
C₁₆H₁₆N₈O₁₉P₃-
Molecular Mass
717.261723
Exact Mass
716.97445522
Charge
-1
InChI
InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1
InChIKey
LQZBDVDATBCNNN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)C1=C/C(=N(\O)/[O-])/C=C(C21OC1C(O2)C(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N)[N+](=O)[O-]
Isomeric Smiles
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2OC3(OC12)C(=C/C(=N(/O)\[O-])/C=C3[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
0.8570134
H Acceptors
21
H Donor
5
LogD (pH = 5.5)
-11.1159
LogD (pH = 7.4)
-11.732449
Log P
-5.879753
Molar Refractivity
149.0519
Polarizability
53.822144
Polar Surface Area
400.58
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.16
LOG S
-2.36
Solubility (Water)
3.22e+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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