Molecule

ID:4070

General Information
Structure
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Molecular Formula
C₁₅H₂₄N₅O₁₇P₃
Molecular Mass
639.295643
Exact Mass
639.03800422
Charge
0
InChI
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6+,8-,9+,10+,11-,14-,15+/m1/s1
InChIKey
ICNHOLCERMYLRZ-FJUXWURESA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.65010655
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-11.17305
LogD (pH = 7.4)
-12.900412
Log P
-7.666814
Molar Refractivity
121.9962
Polarizability
49.931973
Polar Surface Area
338.05
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.28
LOG S
-2.06
Solubility (Water)
5.84e+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
No Data Available
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Molecule Details
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References
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Bioactivity
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