Molecule

ID:132792

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈N₉O₁₂P
Molecular Mass
605.452481
Exact Mass
605.15950401
Charge
0
InChI
InChI=1S/C19H25N8O12P.H3N/c20-8-1-2-26(19(33)23-8)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-28)37-17(12(13)31)27-5-22-9-14(27)24-18(21)25-15(9)32;/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32);1H3
InChIKey
PPSONIOCBRREER-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1[nH]c(N)nc2=O.N
Isomeric Smiles
c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)OC1C(OC(C1O)n1cnc2c1[nH]c(nc2=O)N)CO)O)O.N
Calculated Properties
JChem
Acid pKa
1.7663809
H Acceptors
16
H Donor
8
LogD (pH = 5.5)
-6.569266
LogD (pH = 7.4)
-6.6848087
Log P
-5.154167
Molar Refractivity
125.8264
Polarizability
49.392765
Polar Surface Area
299.13
Rotatable Bonds
8
Lipinski's Rule of Five
false
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