Molecule

ID:3590

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₁₀O₁₈P₃+
Molecular Mass
803.440383
Exact Mass
803.09523906
Charge
1
InChI
InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12+,13+,18+,19+/m0/s1
InChIKey
FHHZHGZBHYYWTG-RPKOMYRRSA-O
Canonic Smiles
Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C)O)O)O
Isomeric Smiles
C[n+]1cn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2
Calculated Properties
JChem
Acid pKa
0.7878697
H Acceptors
19
H Donor
11
LogD (pH = 5.5)
-14.940253
LogD (pH = 7.4)
-15.435606
Log P
-11.605759
Molar Refractivity
163.2746
Polarizability
63.566517
Polar Surface Area
409.79
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.16
LOG S
-2.28
Solubility (Water)
4.36e+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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