Molecule

ID:4857

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₄N₅O₇P
Molecular Mass
417.354121
Exact Mass
417.14133476
Charge
0
InChI
InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey
GZJXCRHEMLAMRA-SDBHATRESA-N
Canonic Smiles
CC(CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C
Isomeric Smiles
OP(=O)(O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c(NCCC(C)C)ncnc12
Calculated Properties
JChem
Acid pKa
1.2094288
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-2.783437
LogD (pH = 7.4)
-3.8330655
Log P
-2.8298821
Molar Refractivity
97.9841
Polarizability
38.12282
Polar Surface Area
172.08
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.09
LOG S
-2.38
Solubility (Water)
1.74e+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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