Molecule

ID:132731

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇N₆O₆PS
Molecular Mass
462.460941
Exact Mass
462.14504024
Charge
0
InChI
InChI=1S/C10H12N5O6PS.C6H15N/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6;1-4-7(5-2)6-3/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17);4-6H2,1-3H3/t3-,5-,6-,9-,22?;/m1./s1
InChIKey
SBVIQYPGQBMDDI-QKAIHBBZSA-N
Canonic Smiles
O[C@@H]1[C@@H]2OP(=S)(O)OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O.CCN(CC)CC
Isomeric Smiles
CCN(CC)CC.c1nc2c(=O)[nH]c(nc2n1[C@H]1[C@@H]([C@H]2[C@H](O1)COP(=S)(O2)O)O)N
Calculated Properties
JChem
Acid pKa
1.9713287
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.3761015
LogD (pH = 7.4)
-3.4198062
Log P
-1.2221006
Molar Refractivity
79.7059
Polarizability
30.919945
Polar Surface Area
153.45
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation