Molecule

ID:130976

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃O₁₁P₂S
Molecular Mass
437.257302
Exact Mass
437.00590264
Charge
0
InChI
InChI=1S/C9H14N2O11P2S.H3N/c12-6-4(3-20-24(18,19)22-23(15,16)17)21-8(7(6)13)11-2-1-5(25)10-9(11)14;/h1-2,4,6-8,12-13H,3H2,(H,18,19)(H,10,14,25)(H2,15,16,17);1H3
InChIKey
CMFCVSGCAGQVER-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1ccc(=S)[nH]c1=O.N
Isomeric Smiles
c1cn(c(=O)[nH]c1=S)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O)O)O.N
Calculated Properties
JChem
Acid pKa
1.771743
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-6.4754987
LogD (pH = 7.4)
-7.2227955
Log P
-2.0707371
Molar Refractivity
82.3023
Polarizability
33.389053
Polar Surface Area
195.32
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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