Molecule

ID:4134

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₄O₈P
Molecular Mass
348.205981
Exact Mass
348.04710003
Charge
0
InChI
InChI=1S/C10H13N4O8P/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)/t4-,6-,7+,10+/m0/s1
InChIKey
GRSZFWQUAKGDAV-FCIPNVEPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Calculated Properties
JChem
Acid pKa
1.3175144
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-5.0437717
LogD (pH = 7.4)
-6.1437054
Log P
-2.9257581
Molar Refractivity
72.2047
Polarizability
27.752024
Polar Surface Area
175.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.04
LOG S
-2.06
Solubility (Water)
3.05e+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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