Molecule

ID:1663

General Information
Structure
Molecular Formula
C₁₄H₁₉N₆O₁₀P
Molecular Mass
462.308621
Exact Mass
462.09002747
Charge
0
InChI
InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6-,9-,10+,13+/m0/s1
InChIKey
QPBSGQWTJLPZNF-OQIRQZMPSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)N
Isomeric Smiles
N[C@@H](CC(=O)O)C(=O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
0.7570244
H Acceptors
13
H Donor
6
LogD (pH = 5.5)
-6.4727836
LogD (pH = 7.4)
-7.829897
Log P
-6.078701
Molar Refractivity
97.109
Polarizability
38.96439
Polar Surface Area
255.46
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.26
LOG S
-2.25
Solubility (Water)
2.59e+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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