Molecule

ID:4058

General Information
Structure
Molecular Formula
C₁₇H₂₆N₃O₁₅P
Molecular Mass
543.373201
Exact Mass
543.11015378
Charge
0
InChI
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7+,8+,10+,11+,12-,13-,14-,17-/m1/s1
InChIKey
YWWJKULNWGRYAS-QBDUXVKASA-N
Canonic Smiles
OC[C@@H]([C@H]1O[C@](C[C@H]([C@@H]1O)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
Isomeric Smiles
Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[C@]2(C[C@@H](O)[C@H](O)[C@H](O2)[C@@H](O)CO)C(=O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.5281283
H Acceptors
15
H Donor
9
LogD (pH = 5.5)
-9.609999
LogD (pH = 7.4)
-10.53392
Log P
-4.945771
Molar Refractivity
108.3563
Polarizability
44.3933
Polar Surface Area
291.59
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.75
LOG S
-1.04
Solubility (Water)
4.96e+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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