Molecule

ID:2277

General Information
Structure
Molecular Formula
C₁₆H₂₅N₅O₁₅P₂
Molecular Mass
589.341722
Exact Mass
589.08223839
Charge
0
InChI
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10+,11-,14+,15+/m0/s1
InChIKey
LQEBEXMHBLQMDB-DNTSILOFSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
Isomeric Smiles
C[C@@H]1O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.9188337
H Acceptors
15
H Donor
9
LogD (pH = 5.5)
-8.644717
LogD (pH = 7.4)
-8.987938
Log P
-4.450985
Molar Refractivity
116.9676
Polarizability
46.943462
Polar Surface Area
307.2
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.69
LOG S
-1.92
Solubility (Water)
7.04e+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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