Molecule

ID:125525

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₅O₁₃P₃
Molecular Mass
495.170323
Exact Mass
494.99574549
Charge
0
InChI
InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1
InChIKey
DGGUVLXVLHAAGT-XINAWCOVSA-N
Canonic Smiles
O[C@@H]([C@H](C1=Nc2c(NC1)[nH]c(nc2=O)N)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Isomeric Smiles
O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=Nc2c(=O)nc([nH]c2NC1)N
Calculated Properties
JChem
Acid pKa
0.8378708
H Acceptors
15
H Donor
9
LogD (pH = 5.5)
-10.933833
LogD (pH = 7.4)
-11.805445
Log P
-5.202278
Molar Refractivity
102.2757
Polarizability
36.82671
Polar Surface Area
292.15
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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