Molecule

ID:2616

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₄O₈P
Molecular Mass
348.205981
Exact Mass
348.04710003
Charge
0
InChI
InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7+,9+/m0/s1
InChIKey
BVZASCINAVSQNO-XZMZPDFPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1cnc(n2)O)COP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1cnc(O)n2
Calculated Properties
JChem
Acid pKa
1.2034464
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.0889564
LogD (pH = 7.4)
-5.1778307
Log P
-3.001526
Molar Refractivity
72.6017
Polarizability
28.63214
Polar Surface Area
180.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.92
LOG S
-2.01
Solubility (Water)
3.39e+00 g/l
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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