Molecule

ID:3444

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉N₇O₁₃P₂
Molecular Mass
649.441582
Exact Mass
649.12985728
Charge
0
InChI
InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16+,17+,20+,21+/m0/s1
InChIKey
HMCRLFVYYFBZEZ-OQSIOIOUSA-N
Canonic Smiles
NCc1ccc[n+](c1)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)[O-]
Isomeric Smiles
NCc1ccc[n+](c1)[C@@H]1O[C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.7855344
H Acceptors
15
H Donor
7
LogD (pH = 5.5)
-13.584812
LogD (pH = 7.4)
-12.249929
Log P
-13.5047035
Molar Refractivity
140.2702
Polarizability
56.54999
Polar Surface Area
304.02
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.7
LOG S
-2.5
Solubility (Water)
2.21e+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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