Molecule

ID:3158

General Information
Structure
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Molecular Formula
C₂₈H₃₆N₁₀O₁₅P₂
Molecular Mass
814.590962
Exact Mass
814.18368376
Charge
0
InChI
InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16-,17+,20-,21+,22-,27-/m1/s1
InChIKey
UXOZEHHQWXVTPI-KEJZVSMNSA-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)N(C)C)C
Isomeric Smiles
CN(C)c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc1n2C[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)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
1.7834013
H Acceptors
20
H Donor
9
LogD (pH = 5.5)
-7.3065586
LogD (pH = 7.4)
-8.358016
Log P
-6.196467
Molar Refractivity
186.8182
Polarizability
71.12163
Polar Surface Area
359.66
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.71
LOG S
-2.27
Solubility (Water)
4.34e+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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