Molecule

ID:1563

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅N₇O₁₅P₂
Molecular Mass
653.387222
Exact Mass
653.0883864
Charge
0
InChI
InChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11+,12+,13-,14-,17+,18+/m0/s1
InChIKey
FZCSEXOMUJFOHQ-GSYYSYIHSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2OP(=O)(O)O)n2ccc(=O)[nH]c2=O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.8209601
H Acceptors
16
H Donor
8
LogD (pH = 5.5)
-8.784407
LogD (pH = 7.4)
-10.069168
Log P
-7.263925
Molar Refractivity
133.728
Polarizability
53.401276
Polar Surface Area
320.7
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.79
LOG S
-2.25
Solubility (Water)
3.64e+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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