Molecule

ID:2955

General Information
Structure
Molecular Formula
C₉H₁₆N₃O₁₃P₃
Molecular Mass
467.156923
Exact Mass
466.98959748
Charge
0
InChI
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8-/m1/s1
InChIKey
RGWHQCVHVJXOKC-GKROBHDKSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1ccc(nc1=O)N
Isomeric Smiles
Nc1nc(=O)n(cc1)[C@H]1C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1
Calculated Properties
JChem
Acid pKa
0.7584089
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-9.555618
LogD (pH = 7.4)
-10.284463
Log P
-3.6348026
Molar Refractivity
85.6528
Polarizability
34.933193
Polar Surface Area
247.97
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.52
LOG S
-1.6
Solubility (Water)
1.18e+01 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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