Molecule

ID:134211

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₉N₈O₂₃P₃
Molecular Mass
886.585543
Exact Mass
886.21233976
Charge
0
InChI
InChI=1S/C10H16N5O14P3.3C4H11NO3/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;3*5-4(1-6,2-7)3-8/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);3*6-8H,1-3,5H2/t3-,5-,6-,9-;;;/m1.../s1
InChIKey
UXNOYHQEVMMTDK-CYCLDIHTSA-N
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.OCC(CO)(CO)N.OCC(CO)(CO)N.OCC(CO)(CO)N
Isomeric Smiles
c1nc2c(=O)[nH]c(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
Calculated Properties
JChem
Acid pKa
0.802243
H Acceptors
14
H Donor
8
LogD (pH = 5.5)
-10.325367
LogD (pH = 7.4)
-11.083946
Log P
-3.633383
Molar Refractivity
97.2398
Polarizability
38.53584
Polar Surface Area
294.81
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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