Molecule

ID:102112

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅O₇P
Molecular Mass
347.221221
Exact Mass
347.06308444
Charge
0
InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7-,10-/m1/s1
InChIKey
QDFHPFSBQFLLSW-GAWUUDPSSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.690271
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.889365
LogD (pH = 7.4)
-6.204181
Log P
-5.299452
Molar Refractivity
74.0685
Polarizability
29.089455
Polar Surface Area
186.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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