Molecule

ID:102068

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈N₅Na₃O₁₃P₂
Molecular Mass
547.192452
Exact Mass
547.00694176
Charge
0
InChI
InChI=1S/C10H15N5O10P2.3Na.3H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;;3*1H2/q;3*+1;;;/p-3/t4-,6-,7-,10-;;;;;;/m1....../s1
InChIKey
ONQRYXMRVZUBOG-QCSRICIXSA-K
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)([O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.O.O.O.[Na+].[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-])[O-])O)O)N.O.O.O.[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7720113
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
-7.1349106
LogD (pH = 7.4)
-7.6717353
Log P
-4.9825783
Molar Refractivity
81.5763
Polarizability
33.496506
Polar Surface Area
241.09
Rotatable Bonds
6
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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