Molecule

ID:3378

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₄O₇P
Molecular Mass
332.206581
Exact Mass
332.05218541
Charge
0
InChI
InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8+,10+/m0/s1
InChIKey
MCWDCZIDTUQRHK-QHOPCYEYSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2)COP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2
Calculated Properties
JChem
Acid pKa
1.0220542
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-4.4213905
LogD (pH = 7.4)
-5.5105896
Log P
-4.1610713
Molar Refractivity
69.0546
Polarizability
27.917456
Polar Surface Area
160.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.78
LOG S
-2.0
Solubility (Water)
3.29e+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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