Molecule

ID:127153

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₄Na₂O₈P
Molecular Mass
392.169641
Exact Mass
392.01098852
Charge
0
InChI
InChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
InChIKey
AANLCWYVVNBGEE-IDIVVRGQSA-L
Canonic Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]cnc2=O)COP(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]P(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.2115183
H Acceptors
10
H Donor
3
LogD (pH = 5.5)
-4.541765
LogD (pH = 7.4)
-6.1460047
Log P
-3.5082984
Molar Refractivity
69.5279
Polarizability
27.692635
Polar Surface Area
181.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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