Molecule

ID:1630

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₅O₁₂P₃
Molecular Mass
491.181623
Exact Mass
491.00083087
Charge
0
InChI
InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m0/s1
InChIKey
NLIHPCYXRYQPSD-VGIXGZPDSA-N
Canonic Smiles
O[C@H]1C[C@H](O[C@@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O
Isomeric Smiles
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C[C@@H]1O
Calculated Properties
JChem
Acid pKa
0.8693871
H Acceptors
13
H Donor
6
LogD (pH = 5.5)
-9.1148815
LogD (pH = 7.4)
-9.789173
Log P
-5.5198116
Molar Refractivity
94.7172
Polarizability
37.90987
Polar Surface Area
258.9
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.68
LOG S
-2.11
Solubility (Water)
3.83e+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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