Molecule

ID:129359

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₄O₁₂P
Molecular Mass
454.283321
Exact Mass
454.0737087
Charge
0
InChI
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)
InChIKey
NAQGHJTUZRHGAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)NC(=O)c1ncn(c1N)C1OC(C(C1O)O)COP(=O)(O)O
Isomeric Smiles
Nc1c(ncn1C1OC(COP(=O)(O)O)C(O)C1O)C(=O)NC(CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.2173138
H Acceptors
13
H Donor
8
LogD (pH = 5.5)
-8.111787
LogD (pH = 7.4)
-12.394793
Log P
-4.8253617
Molar Refractivity
90.6527
Polarizability
35.7691
Polar Surface Area
263.99
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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