Molecule

ID:2437

General Information
Structure
Molecular Formula
C₁₁H₁₉N₅O₁₄P₃+
Molecular Mass
538.214943
Exact Mass
538.0141352
Charge
1
InChI
InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7+,10+/m0/s1
InChIKey
DKVRNHPCAOHRSI-FCIPNVEPSA-O
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C
Isomeric Smiles
C[n+]1cn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2
Calculated Properties
JChem
Acid pKa
0.8720966
H Acceptors
13
H Donor
8
LogD (pH = 5.5)
-13.183131
LogD (pH = 7.4)
-13.925254
Log P
-9.6968
Molar Refractivity
102.4325
Polarizability
40.479576
Polar Surface Area
285.8
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.93
LOG S
-1.85
Solubility (Water)
8.02e+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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