Molecule

ID:3777

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₁₀O₁₇P₄
Molecular Mass
764.324304
Exact Mass
764.02713588
Charge
0
InChI
InChI=1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11+,16+/m0/s1
InChIKey
ZKRKFZJAQKKHKL-MSLFWYFASA-N
Canonic Smiles
Nc1nc2NCC(=Nc2c(=O)[nH]1)CO[P@](=O)(O[P@@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O
Isomeric Smiles
Nc1nc2c(N=C(CN2)CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.56460524
H Acceptors
20
H Donor
10
LogD (pH = 5.5)
-13.490165
LogD (pH = 7.4)
-13.966612
Log P
-8.134069
Molar Refractivity
160.7651
Polarizability
59.80501
Polar Surface Area
406.53
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.32
LOG S
-1.74
Solubility (Water)
1.40e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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