Molecule

ID:2121

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₄O₁₀P₂
Molecular Mass
412.186482
Exact Mass
412.01851593
Charge
0
InChI
InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey
BKUSIKGSPSFQAC-RRKCRQDMSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1cnc2c1[nH]cnc2=O
Isomeric Smiles
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O)n1cnc2c1[nH]cnc2=O
Calculated Properties
JChem
Acid pKa
1.7105063
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-6.0360074
LogD (pH = 7.4)
-7.179736
Log P
-2.6964285
Molar Refractivity
81.1335
Polarizability
31.98449
Polar Surface Area
202.03
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.0
LOG S
-2.06
Solubility (Water)
3.62e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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