Molecule

ID:3524

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅O₇P
Molecular Mass
347.221221
Exact Mass
347.06308444
Charge
0
InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+/m0/s1
InChIKey
NVOIXARBSSLBAS-FCIPNVEPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1c(N)ncn2)COP(=O)(O)O
Isomeric Smiles
Nc1ncnc2c1n(cn2)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
-1.8888171
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.8537
LogD (pH = 7.4)
-5.7900643
Log P
-5.2720423
Molar Refractivity
75.6887
Polarizability
29.092335
Polar Surface Area
186.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.12
LOG S
-2.02
Solubility (Water)
3.34e+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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