Molecule

ID:2847

General Information
Structure
Molecular Formula
C₁₁H₁₇N₅O₉P₂
Molecular Mass
425.228302
Exact Mass
425.05015041
Charge
0
InChI
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
InChIKey
OLCWZBFDIYXLAA-WOIOKPISSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.9735771
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-8.153728
LogD (pH = 7.4)
-8.16162
Log P
-6.8915505
Molar Refractivity
87.2951
Polarizability
34.85279
Polar Surface Area
223.37
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.94
LOG S
-2.1
Solubility (Water)
3.36e+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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