Molecule

ID:2219

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₁N₄O₁₆P
Molecular Mass
614.451101
Exact Mass
614.14726756
Charge
0
InChI
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9-,10+,12+,13+,14+,15-,16+,17-,20+/m1/s1
InChIKey
TXCIAUNLDRJGJZ-XPVTVWDUSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H]1O[C@@](C[C@H]([C@@H]1NC(=O)C)O)(O[P@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1ccc(nc1=O)N)O)C(=O)O)O)O
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)C[C@](O[C@@H]1[C@@H](O)[C@H](O)CO)(O[P@@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1ccc(N)nc1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5311238
H Acceptors
16
H Donor
10
LogD (pH = 5.5)
-10.469976
LogD (pH = 7.4)
-11.445853
Log P
-5.8631806
Molar Refractivity
125.4201
Polarizability
51.143093
Polar Surface Area
320.69
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.7
LOG S
-1.23
Solubility (Water)
3.63e+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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