Molecule

ID:3652

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₅O₁₇P₂
Molecular Mass
619.324642
Exact Mass
619.05641756
Charge
0
InChI
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8+,9-,10+,13+,15+/m0/s1
InChIKey
DNBSDUDYNPJVCN-KXHDAMSKSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(=O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
1.8856285
H Acceptors
17
H Donor
10
LogD (pH = 5.5)
-11.845005
LogD (pH = 7.4)
-13.190161
Log P
-5.2281055
Molar Refractivity
118.3787
Polarizability
47.738045
Polar Surface Area
344.5
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.56
LOG S
-1.91
Solubility (Water)
7.60e+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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