Molecule

ID:4305

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₅O₈P
Molecular Mass
375.231321
Exact Mass
375.05799906
Charge
0
InChI
InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1
InChIKey
GKAPYWCOOQBBHV-KXSYMAMXSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@@H](O2)P(=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](O[C@@H]12)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.79888105
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-3.5734913
LogD (pH = 7.4)
-3.951477
Log P
-2.9777687
Molar Refractivity
77.5089
Polarizability
30.276566
Polar Surface Area
190.75
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.85
LOG S
-2.03
Solubility (Water)
3.53e+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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