Molecule

ID:133623

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BrN₅NaO₁₃P₃
Molecular Mass
609.066853
Exact Mass
607.89602674
Charge
0
InChI
InChI=1S/C10H15BrN5O13P3.Na/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21);
InChIKey
ZKMCUMNNTIIFSK-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1c(Br)nc2c1ncnc2N.[Na]
Isomeric Smiles
c1nc(c2c(n1)n(c(n2)Br)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.[Na]
Calculated Properties
JChem
Acid pKa
0.8949739
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-8.682248
LogD (pH = 7.4)
-9.40448
Log P
-4.773558
Molar Refractivity
103.4391
Polarizability
41.908104
Polar Surface Area
279.13
Rotatable Bonds
8
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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