Molecule

ID:2846

General Information
Structure
Molecular Formula
C₂₇H₃₃N₉O₁₅P₂
Molecular Mass
785.549742
Exact Mass
785.15713466
Charge
0
InChI
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(n2)cc(c(c1)C)C
Isomeric Smiles
Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1ncnc3N)c1nc(=O)[nH]c(=O)c1n2
Calculated Properties
JChem
Acid pKa
1.7855749
H Acceptors
19
H Donor
9
LogD (pH = 5.5)
-7.100734
LogD (pH = 7.4)
-7.9569144
Log P
-5.297286
Molar Refractivity
177.4308
Polarizability
68.072075
Polar Surface Area
356.42
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.78
LOG S
-2.27
Solubility (Water)
4.25e+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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