Molecule

ID:3048

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈N₆O₁₄P₂
Molecular Mass
662.437042
Exact Mass
662.11387287
Charge
0
InChI
InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13+,15-,16+,17-,18+,21-,22+/m0/s1
InChIKey
KPVQNXLUPNWQHM-OZQKWLPDSA-N
Canonic Smiles
O[C@H]1[C@H](COP(=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)[O-])O[C@@H]([C@H]1O)[n+]1cccc(c1)C(=O)C
Isomeric Smiles
CC(=O)c1c[n+](ccc1)[C@H]1O[C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.7855344
H Acceptors
15
H Donor
6
LogD (pH = 5.5)
-10.443091
LogD (pH = 7.4)
-10.700073
Log P
-9.75441
Molar Refractivity
142.1996
Polarizability
56.99978
Polar Surface Area
295.07
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.92
LOG S
-2.53
Solubility (Water)
2.11e+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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