Molecule

ID:3757

General Information
Structure
Molecular Formula
C₁₀H₁₆N₅O₁₄P₃
Molecular Mass
523.180423
Exact Mass
522.99066011
Charge
0
InChI
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
InChIKey
XKMLYUALXHKNFT-BZKDHIKHSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(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)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.7860095
H Acceptors
14
H Donor
8
LogD (pH = 5.5)
-10.341039
LogD (pH = 7.4)
-11.094108
Log P
-3.6271124
Molar Refractivity
97.2398
Polarizability
38.53584
Polar Surface Area
294.81
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.63
LOG S
-1.7
Solubility (Water)
1.04e+01 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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