Molecule

ID:4002

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+/m0/s1
InChIKey
OFBHPPMPBOJXRT-VWJPMABRSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
Isomeric Smiles
O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC(=O)O)C(=O)O)ncnc12
Calculated Properties
JChem
Acid pKa
1.2194421
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-7.8843665
LogD (pH = 7.4)
-11.924866
Log P
-5.1594777
Molar Refractivity
96.1758
Polarizability
37.782154
Polar Surface Area
246.68
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.96
LOG S
-2.29
Solubility (Water)
2.38e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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