Molecule

ID:127580

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₀N₇O₁₉P₃S
Molecular Mass
879.617583
Exact Mass
879.13125299
Charge
0
InChI
InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1
InChIKey
URTLOTISFJPPOU-CKRMAKSASA-N
Canonic Smiles
O=C(NCCSC(=O)/C=C/CC(=O)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
O=C(O)C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.82502234
H Acceptors
19
H Donor
10
LogD (pH = 5.5)
-11.417373
LogD (pH = 7.4)
-14.726496
Log P
-5.426945
Molar Refractivity
188.7956
Polarizability
74.61917
Polar Surface Area
400.93
Rotatable Bonds
23
Lipinski's Rule of Five
false
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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