Molecule

ID:129798

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₅N₆O₁₆P
Molecular Mass
776.682661
Exact Mass
776.26296602
Charge
0
InChI
InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21?,23+,24-,25-,29+/m1/s1
InChIKey
SCBIBGUJSMHIAI-FDLOOEGASA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H](C1Nc2c(N[C@H]1C)[nH]c(nc2=O)N)C)O)O)O)O
Isomeric Smiles
O=c1nc(N)[nH]c2N[C@@H](C)C(Nc12)[C@H](Nc1ccc(cc1)C[C@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@@H]([C@@H](O)[C@H]1O)COP(=O)(O[C@H](C(=O)O)CCC(=O)O)O)C
Calculated Properties
JChem
Acid pKa
1.7341214
H Acceptors
20
H Donor
13
LogD (pH = 5.5)
-9.216095
LogD (pH = 7.4)
-12.3690405
Log P
-4.550918
Molar Refractivity
187.5135
Polarizability
69.82802
Polar Surface Area
353.54
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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