Molecule

ID:1845

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₆O₁₃P₃
Molecular Mass
522.195663
Exact Mass
522.00664452
Charge
0
InChI
InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6+,9+/m0/s1
InChIKey
UQABYHGXWYXDTK-BZKDHIKHSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(NP(=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)NP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.30908194
H Acceptors
14
H Donor
9
LogD (pH = 5.5)
-11.141607
LogD (pH = 7.4)
-13.202826
Log P
-4.329783
Molar Refractivity
99.1896
Polarizability
39.05938
Polar Surface Area
297.61
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.88
LOG S
-1.77
Solubility (Water)
8.90e+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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