Molecule

ID:3154

General Information
Structure
Molecular Formula
C₁₇H₂₅N₅O₁₅P₂
Molecular Mass
601.352422
Exact Mass
601.08223839
Charge
0
InChI
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8+,10-,11+,12+,13-,16+,17-/m0/s1
InChIKey
BFNOPXRXIQJDHO-BVNNLCGGSA-N
Canonic Smiles
CC(=O)O[C@@H]1[C@@H](O)O[C@@H]([C@H]1O)CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H](O)O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.7855422
H Acceptors
15
H Donor
7
LogD (pH = 5.5)
-8.030994
LogD (pH = 7.4)
-8.347386
Log P
-6.241814
Molar Refractivity
120.2748
Polarizability
49.152504
Polar Surface Area
297.59
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.67
LOG S
-2.23
Solubility (Water)
3.54e+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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