Molecule

ID:1661

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₅O₁₀P₂
Molecular Mass
517.323662
Exact Mass
517.07636516
Charge
0
InChI
InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14+,17+/m0/s1
InChIKey
MRHGMAGSDAQUFH-HVOFVXBASA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2NCc1ccccc1)CO[P@](=O)(OP(=O)(O)O)O
Isomeric Smiles
O[C@H]1[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2NCc1ccccc1
Calculated Properties
JChem
Acid pKa
1.7004353
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-5.0621924
LogD (pH = 7.4)
-5.6547813
Log P
-3.2328436
Molar Refractivity
115.0474
Polarizability
44.974728
Polar Surface Area
218.61
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.15
LOG S
-2.37
Solubility (Water)
2.23e+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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