Molecule

ID:134212

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉KN₇O₁₄P₂
Molecular Mass
704.539282
Exact Mass
704.08847858
Charge
0
InChI
InChI=1S/C21H29N7O14P2.K/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);
InChIKey
ZUPXXZAVUHFCNV-UHFFFAOYSA-N
Canonic Smiles
OC1C(O)C(OC1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O.[K]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N1C=CCC(=C1)C(=O)N)O)O)O)O)N.[K]
Calculated Properties
JChem
Acid pKa
-8.055352
H Acceptors
16
H Donor
8
LogD (pH = 5.5)
-8.287102
LogD (pH = 7.4)
-8.577429
Log P
-6.6937094
Molar Refractivity
142.9997
Polarizability
56.70642
Polar Surface Area
317.62
Rotatable Bonds
11
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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