Molecule

ID:1425

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₁₀O₁₇P₃+
Molecular Mass
787.440983
Exact Mass
787.10032444
Charge
1
InChI
InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey
QQOHNVHGNZYSBP-XPWFQUROSA-O
Canonic Smiles
Nc1nc(=O)c2c([nH]1)[n+](cn2C)[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)n1cnc2c1ncnc2N)O)O)O
Isomeric Smiles
Cn1c[n+]([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)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)c2c1c(=O)nc(N)[nH]2
Calculated Properties
JChem
Acid pKa
0.8747506
H Acceptors
20
H Donor
10
LogD (pH = 5.5)
-13.873229
LogD (pH = 7.4)
-14.35106
Log P
-11.6401
Molar Refractivity
161.4157
Polarizability
63.88292
Polar Surface Area
394.11
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.18
LOG S
-2.45
Solubility (Water)
2.89e+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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