Molecule

ID:2380

General Information
Structure
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Molecular Formula
C₂₇H₃₃N₉O₁₆P₂
Molecular Mass
801.549142
Exact Mass
801.15204928
Charge
0
InChI
InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13-,14+,19-,20+,21-,26-/m1/s1
InChIKey
BJSUUWFQAMLNKU-OTUUNQSTSA-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)c(O)c(c(c1)C)C
Isomeric Smiles
Cc1cc2c(nc3c(=O)[nH]c(=O)nc3n2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)c(O)c1C
Calculated Properties
JChem
Acid pKa
1.7855748
H Acceptors
20
H Donor
10
LogD (pH = 5.5)
-7.4046125
LogD (pH = 7.4)
-8.278969
Log P
-5.6008525
Molar Refractivity
179.4117
Polarizability
68.770134
Polar Surface Area
376.65
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.0
LOG S
-2.24
Solubility (Water)
4.66e+00 g/l
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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