Molecule

ID:125636

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₅O₁₁P
Molecular Mass
463.293381
Exact Mass
463.07404305
Charge
0
InChI
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1
InChIKey
OFBHPPMPBOJXRT-DPXQIYNJSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
Isomeric Smiles
O=C(O)CC(C(=O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)COP(=O)(O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-11.80
LogD (pH = 5.5)
-7.87
Log P
-5.34
Rotatable Bonds
9
H Donor
7
H Acceptors
14
Lipinski's Rule of Five
false
Acid pKa
1.22
Polar Surface Area
246.68
Polarizability
39.57
Molar Refractivity
96.18
LOG S
-0.63
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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