Molecule

ID:126616

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₄O₁₁P₂
Molecular Mass
460.270802
Exact Mass
460.0760308
Charge
0
InChI
InChI=1S/C12H22N4O11P2/c1-16(2,3)26-29(22,23)27-28(20,21)24-6-7-9(17)10(18)11(25-7)15-5-4-8(13)14-12(15)19/h4-5,7,9-11,17-18H,6H2,1-3H3,(H3-,13,14,19,20,21,22,23)/t7-,9-,10-,11-/m1/s1
InChIKey
OPDHNBAEGPICKZ-QCNRFFRDSA-N
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[N+](C)(C)C)[O-])O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N
Isomeric Smiles
C[N+](C)(C)OP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
0.9831173
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-6.090284
LogD (pH = 7.4)
-6.3081503
Log P
-5.026845
Molar Refractivity
94.5446
Polarizability
37.79758
Polar Surface Area
213.5
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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