Molecule

ID:4499

General Information
Structure
Molecular Formula
C₁₀H₁₄N₅O₅P
Molecular Mass
315.222421
Exact Mass
315.0732552
Charge
0
InChI
InChI=1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
InChIKey
NFGZMOICZSFFLB-DSYKOEDSSA-N
Canonic Smiles
C[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
Isomeric Smiles
P(=O)(O)(O)O[C@@H]1[C@@H](C)O[C@H](C1)n1cnc2c(N)ncnc12
Calculated Properties
JChem
Acid pKa
1.1620734
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.8164861
LogD (pH = 7.4)
-3.851142
Log P
-3.264551
Molar Refractivity
71.0141
Polarizability
27.667725
Polar Surface Area
145.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.78
LOG S
-2.13
Solubility (Water)
2.35e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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