Molecule

ID:1436

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₅O₂₀P₄------
Molecular Mass
713.227904
Exact Mass
712.95738455
Charge
-6
InChI
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9+,10-,11-,14-,15-/m1/s1
InChIKey
RKNHJBVBFHDXGR-QBPNNELESA-H
Canonic Smiles
O[C@@H]1[C@@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-]
Isomeric Smiles
N=c1n(cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.646
H Acceptors
20
H Donor
5
LogD (pH = 5.5)
-14.07623
LogD (pH = 7.4)
-15.917094
Log P
-4.977495
Molar Refractivity
137.5595
Polarizability
53.22915
Polar Surface Area
400.21
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.59
LOG S
-1.66
Solubility (Water)
1.79e+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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