Molecule

ID:4037

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅O₇P
Molecular Mass
347.221221
Exact Mass
347.06308444
Charge
0
InChI
InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKey
LTFMZDNNPPEQNG-KVQBGUIXSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O
Isomeric Smiles
Nc1nc(=O)c2c([nH]1)n(cn2)[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
Calculated Properties
JChem
Acid pKa
1.2167609
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-3.8532805
LogD (pH = 7.4)
-5.0308766
Log P
-2.7661393
Molar Refractivity
73.5499
Polarizability
28.379108
Polar Surface Area
181.52
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.92
LOG S
-2.11
Solubility (Water)
2.67e+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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