Molecule

ID:2335

General Information
Structure
Molecular Formula
C₁₂H₁₆N₅O₈P
Molecular Mass
389.257901
Exact Mass
389.07364913
Charge
0
InChI
InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9+,12+/m0/s1
InChIKey
KJNLSEOJEFDELT-REFFQAGNSA-N
Canonic Smiles
O=C(CP(=O)(O)O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)CP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.6067387
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-5.568619
LogD (pH = 7.4)
-5.5779924
Log P
-5.741308
Molar Refractivity
83.3374
Polarizability
32.87671
Polar Surface Area
203.14
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.61
LOG S
-2.12
Solubility (Water)
2.97e+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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