Molecule

ID:134072

General Information
Structure
MolImage
Molecular Formula
C₃₁H₅₂N₉O₉P
Molecular Mass
725.773241
Exact Mass
725.36256092
Charge
0
InChI
InChI=1S/C17H31N3O.C14H21N6O8P/c1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;15-14-17-11-8(12(23)18-14)16-6-20(11)13-10(22)9(21)7(28-13)5-27-29(24,25)19-1-3-26-4-2-19/h15-16H,1-14H2,(H,18,19);6-7,9-10,13,21-22H,1-5H2,(H,24,25)(H3,15,17,18,23)/t;7-,9-,10-,13-/m.1/s1
InChIKey
CFNWUGDJWKRMBL-VAMAKUSHSA-N
Canonic Smiles
C1CCC(CC1)N/C(=N/C1CCCCC1)/N1CCOCC1.Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(N1CCOCC1)O
Isomeric Smiles
c1nc2c(n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(N1CCOCC1)O)O)O)[nH]c(nc2=O)N.C1CCC(CC1)N/C(=N/C1CCCCC1)/N1CCOCC1
Calculated Properties
JChem
Acid pKa
2.1302304
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-4.9730783
LogD (pH = 7.4)
-5.1292815
Log P
-3.3830032
Molar Refractivity
95.4639
Polarizability
36.996597
Polar Surface Area
193.99
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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