Molecule

ID:133804

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₅Na₂O₁₅P₂
Molecular Mass
633.305382
Exact Mass
633.04612688
Charge
0
InChI
InChI=1S/C16H25N5O15P2.2Na/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16;;/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19);;/q;2*+1/p-2/t5-,6-,8-,9-,10+,11-,12-,15-,16?;;/m1../s1
InChIKey
GZBIVALVIPYODS-UQGWVDHFSA-L
Canonic Smiles
OC[C@H]1OC(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O.[Na+].[Na+]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)N.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7323592
H Acceptors
16
H Donor
7
LogD (pH = 5.5)
-9.185188
LogD (pH = 7.4)
-9.420431
Log P
-7.0416117
Molar Refractivity
114.8424
Polarizability
47.584126
Polar Surface Area
317.41
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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