Molecule

ID:2860

General Information
Structure
Molecular Formula
C₁₅H₂₄N₂O₁₅P₂
Molecular Mass
534.302982
Exact Mass
534.06519134
Charge
0
InChI
InChI=1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10-,11-,12+,14-/m1/s1
InChIKey
AJUADKZRQSBUAK-BYMGEYMMSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(O[P@@](=O)(O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.7126575
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-7.49848
LogD (pH = 7.4)
-7.818234
Log P
-3.0700846
Molar Refractivity
103.3397
Polarizability
42.793888
Polar Surface Area
251.08
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.29
LOG S
-1.67
Solubility (Water)
1.13e+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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