Molecule

ID:133826

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅N₁₀NaO₁₀P
Molecular Mass
619.437031
Exact Mass
619.13904296
Charge
0
InChI
InChI=1S/C20H25N10O10P.Na/c21-19-25-15-13(17(33)27-19)23-5-29(15)11-1-7(32)10(39-11)4-37-41(35,36)40-8-2-12(38-9(8)3-31)30-6-24-14-16(30)26-20(22)28-18(14)34;/h5-12,31-32H,1-4H2,(H,35,36)(H3,21,25,27,33)(H3,22,26,28,34);
InChIKey
MSLAZQJHJYIKFQ-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1cnc2c1[nH]c(N)nc2=O)O)n1cnc2c1[nH]c(N)nc2=O.[Na]
Isomeric Smiles
c1nc2c(n1C1CC(C(O1)COP(=O)(O)OC1CC(OC1CO)n1cnc3c1[nH]c(nc3=O)N)O)[nH]c(nc2=O)N.[Na]
Calculated Properties
JChem
Acid pKa
1.7236257
H Acceptors
16
H Donor
7
LogD (pH = 5.5)
-4.1591945
LogD (pH = 7.4)
-4.3694344
Log P
-3.190246
Molar Refractivity
132.4479
Polarizability
50.99195
Polar Surface Area
285.28
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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