Molecule

ID:126341

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂CaN₅O₈P
Molecular Mass
401.282741
Exact Mass
401.00493998
Charge
0
InChI
InChI=1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+2/p-2/t3-,5-,6-,9-;/m1./s1
InChIKey
KAFMRSAFJZENBN-GWTDSMLYSA-L
Canonic Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(N)nc2=O)COP(=O)([O-])[O-].[Ca+2]
Isomeric Smiles
O[C@H]1[C@@H](O)[C@H](n2cnc3c2[nH]c(N)nc3=O)O[C@@H]1COP(=O)([O-])[O-].[Ca+2]
Calculated Properties
JChem
Acid pKa
1.2071996
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-4.75513
LogD (pH = 7.4)
-5.938243
Log P
-3.664426
Molar Refractivity
72.8172
Polarizability
28.867409
Polar Surface Area
207.41
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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