Molecule

ID:2218

General Information
Structure
Molecular Formula
C₁₂H₂₁N₃O₁₃P₂
Molecular Mass
477.254962
Exact Mass
477.05496101
Charge
0
InChI
InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7-,9-,10+,11+/m0/s1
InChIKey
HHPOUCCVONEPRK-DLGSQSEFSA-N
Canonic Smiles
OC[C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1ccc(nc1=O)N)O)O)O
Isomeric Smiles
Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H](O)CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.8756673
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-8.658015
LogD (pH = 7.4)
-9.030904
Log P
-4.5597153
Molar Refractivity
93.0277
Polarizability
37.88947
Polar Surface Area
251.13
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.57
LOG S
-1.59
Solubility (Water)
1.22e+01 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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