Molecule

ID:133795

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₂N₁₁O₂₁P₄+
Molecular Mass
886.424224
Exact Mass
886.07246862
Charge
1
InChI
InChI=1S/C20H28N10O21P4.H3N/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36;/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36);1H3/p+1
InChIKey
WDOHMQPAFMGSPZ-UHFFFAOYSA-O
Canonic Smiles
OC1C(COP(=O)(OP(=O)(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2[nH]c(N)nc3=O)O)O)O)O)OC(C1O)n1cnc2c1[nH]c(N)nc2=O.[NH4+]
Isomeric Smiles
c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc3c1[nH]c(nc3=O)N)O)O)O)O)[nH]c(nc2=O)N.[NH4+]
Calculated Properties
JChem
Acid pKa
0.588686
H Acceptors
24
H Donor
12
LogD (pH = 5.5)
-13.810322
LogD (pH = 7.4)
-14.556331
Log P
-4.8696384
Molar Refractivity
168.088
Polarizability
66.75482
Polar Surface Area
465.33
Rotatable Bonds
14
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
References
Bioactivity
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