Molecule

ID:1448

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₆N₄O₂₀P₂
Molecular Mass
750.494262
Exact Mass
750.13981283
Charge
0
InChI
InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9-,11+,12+,14+,15+,16+,17-,18+,20-,22-/m1/s1
InChIKey
NTMMCWJNQNKACG-RXHIUOCHSA-N
Canonic Smiles
OC[C@@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H](C(=O)N[C@@H](C(=O)O)C)C)NC(=O)C
Isomeric Smiles
C[C@@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7098851
H Acceptors
17
H Donor
10
LogD (pH = 5.5)
-11.562922
LogD (pH = 7.4)
-13.259777
Log P
-5.131288
Molar Refractivity
150.1842
Polarizability
61.424362
Polar Surface Area
355.81
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.36
LOG S
-1.89
Solubility (Water)
9.58e+00 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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