Molecule

ID:4167

General Information
Structure
Molecular Formula
C₁₂H₁₉N₆O₆P
Molecular Mass
374.289621
Exact Mass
374.11036899
Charge
0
InChI
InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1
InChIKey
BFPIKGKMRKBBBF-GRIPGOBMSA-N
Canonic Smiles
O[C@@H]1[C@H](N)[C@H](O[C@H]1n1cnc2c1ncnc2N(C)C)COP(=O)(O)O
Isomeric Smiles
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2384937
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-2.5727425
LogD (pH = 7.4)
-3.5286179
Log P
-2.614535
Molar Refractivity
85.4542
Polarizability
33.512947
Polar Surface Area
169.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.44
LOG S
-2.12
Solubility (Water)
2.83e+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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