Molecule

ID:3814

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₈O₈P
Molecular Mass
484.360501
Exact Mass
484.1219963
Charge
0
InChI
InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12-,15-/m1/s1
InChIKey
XTFBSLZFYLGYAT-AWUSFDAXSA-N
Canonic Smiles
O=C([C@@H](Cc1c[nH]cn1)[NH3+])OP(=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)[O-]
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])OC(=O)[C@H]([NH3+])Cc2c[nH]cn2)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.7589826
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-4.776982
LogD (pH = 7.4)
-4.5494084
Log P
-4.357253
Molar Refractivity
118.2407
Polarizability
42.674225
Polar Surface Area
251.29
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.34
LOG S
-2.53
Solubility (Water)
1.57e+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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