Molecule

ID:133113

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₄O₈P
Molecular Mass
338.211161
Exact Mass
338.06275009
Charge
0
InChI
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)
InChIKey
NOTGFIUVDGNKRI-UHFFFAOYSA-N
Canonic Smiles
OC1C(O)C(OC1n1cnc(c1N)C(=O)N)COP(=O)(O)O
Isomeric Smiles
c1nc(c(n1C1C(C(C(O1)COP(=O)(O)O)O)O)N)C(=O)N
Calculated Properties
JChem
Acid pKa
1.224594
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-5.096153
LogD (pH = 7.4)
-6.211966
Log P
-4.8124127
Molar Refractivity
69.1421
Polarizability
27.062012
Polar Surface Area
203.38
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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