Molecule

ID:4303

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₅O₈P
Molecular Mass
389.257901
Exact Mass
389.07364913
Charge
0
InChI
InChI=1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1
InChIKey
HYAPEMYRVFIHDJ-QWEIRQIHSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O
Isomeric Smiles
Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](CP(=O)(O)O)O[C@@H]12
Calculated Properties
JChem
Acid pKa
1.6701496
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-4.551626
LogD (pH = 7.4)
-4.7212696
Log P
-3.3028119
Molar Refractivity
81.7915
Polarizability
32.06751
Polar Surface Area
190.75
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.02
LOG S
-2.05
Solubility (Water)
3.45e+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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