Molecule

ID:17

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(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
Canonic Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
Isomeric Smiles
P(=O)(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.76
LogD (pH = 5.5)
-4.88
Log P
-5.20
Rotatable Bonds
4
H Donor
5
H Acceptors
10
Lipinski's Rule of Five
true
Acid pKa
1.23
Polar Surface Area
186.07
Polarizability
29.85
Molar Refractivity
74.07
LOG S
-0.53
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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