Molecule

ID:5812

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆N₅O₇PS
Molecular Mass
463.445701
Exact Mass
463.12905583
Charge
0
InChI
InChI=1S/C16H26N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
InChIKey
LCHGAOHLDYRACA-SDBHATRESA-N
Canonic Smiles
CSc1nc(NCCC(C)C)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
Isomeric Smiles
OP(=O)(O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c(NCCC(C)C)nc(nc12)SC
Calculated Properties
JChem
Acid pKa
1.1998928
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-1.3952777
LogD (pH = 7.4)
-2.5247521
Log P
-1.1861157
Molar Refractivity
110.689
Polarizability
43.011383
Polar Surface Area
172.08
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.64
LOG S
-2.43
Solubility (Water)
1.71e+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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