Molecule

ID:3005

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅O₈P
Molecular Mass
363.220621
Exact Mass
363.05799906
Charge
0
InChI
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9+/m0/s1
InChIKey
ZDPUTNZENXVHJC-FULWYAMNSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.78331023
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-5.32221
LogD (pH = 7.4)
-6.6683035
Log P
-2.7881546
Molar Refractivity
75.494
Polarizability
28.927122
Polar Surface Area
201.75
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.96
LOG S
-2.01
Solubility (Water)
3.51e+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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