Molecule

ID:103945

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₅Na₄O₁₃P₃S
Molecular Mass
641.199923
Exact Mass
640.91124355
Charge
0
InChI
InChI=1S/C11H18N5O13P3S.4Na/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21);;;;/q;4*+1/p-4/t4-,6-,7-,10-;;;;/m1..../s1
InChIKey
UEEFBRHXFDJPTA-KWIZKVQNSA-J
Canonic Smiles
CSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
0.9030553
H Acceptors
14
H Donor
3
LogD (pH = 5.5)
-8.428837
LogD (pH = 7.4)
-9.161409
Log P
-3.878394
Molar Refractivity
104.0324
Polarizability
42.988487
Polar Surface Area
290.45
Rotatable Bonds
9
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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