Molecule

ID:3899

General Information
Structure
Molecular Formula
C₁₄H₂₆N₄O₁₁P₂
Molecular Mass
488.323962
Exact Mass
488.10733093
Charge
0
InChI
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12+,13+/m0/s1
InChIKey
RZZPDXZPRHQOCG-FTYKPCCVSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(OP(=O)(OCC[N+](C)(C)C)[O-])O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N
Isomeric Smiles
C[N+](C)(C)CCOP(=O)([O-])O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1ccc(N)nc1=O
Calculated Properties
JChem
Acid pKa
1.8633217
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-7.1012454
LogD (pH = 7.4)
-7.4543705
Log P
-6.163281
Molar Refractivity
113.5839
Polarizability
41.386707
Polar Surface Area
213.5
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.38
LOG S
-1.83
Solubility (Water)
7.99e+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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