Molecule

ID:131338

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅N₇NaO₁₅P₂
Molecular Mass
676.376992
Exact Mass
676.07815568
Charge
0
InChI
InChI=1S/C19H25N7O15P2.Na/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31;/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34);
InChIKey
GAPYXTQZKWZNFQ-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1ncnc2N.[Na]
Isomeric Smiles
c1cn(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)OC1C(OC(C1O)n1cnc2c1ncnc2N)CO)OP(=O)(O)O)O.[Na]
Calculated Properties
JChem
Acid pKa
0.8262656
H Acceptors
16
H Donor
8
LogD (pH = 5.5)
-8.824663
LogD (pH = 7.4)
-10.069655
Log P
-6.224255
Molar Refractivity
133.728
Polarizability
53.401276
Polar Surface Area
320.7
Rotatable Bonds
10
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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