Molecule

ID:1945

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₅O₁₁P₃
Molecular Mass
475.182223
Exact Mass
475.00591625
Charge
0
InChI
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChIKey
OAKPWEUQDVLTCN-NKWVEPMBSA-N
Canonic Smiles
Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O
Isomeric Smiles
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1
Calculated Properties
JChem
Acid pKa
0.8696827
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-8.196176
LogD (pH = 7.4)
-8.870191
Log P
-4.611644
Molar Refractivity
93.5097
Polarizability
37.175625
Polar Surface Area
238.67
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.44
LOG S
-2.19
Solubility (Water)
3.05e+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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