Molecule

ID:2927

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₅O₇P
Molecular Mass
389.300961
Exact Mass
389.11003464
Charge
0
InChI
InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10+,13+/m0/s1
InChIKey
XAMXMSZRQHPMRX-UFAOYGAJSA-N
Canonic Smiles
CCCO[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O
Isomeric Smiles
CCCO[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
1.8545512
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-3.3672853
LogD (pH = 7.4)
-3.3342192
Log P
-3.436389
Molar Refractivity
87.8234
Polarizability
34.73078
Polar Surface Area
175.07
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.41
LOG S
-2.12
Solubility (Water)
2.98e+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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