Molecule

ID:102606

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₆O₆P
Molecular Mass
358.247161
Exact Mass
358.07906886
Charge
0
InChI
InChI=1S/C11H15N6O6P/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-6(18)7-4(22-10)2-21-24(19,20)23-7/h3-4,6-7,10,18H,2H2,1H3,(H,13,16)(H,19,20)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
InChIKey
BSUDVADBEMYPCQ-KQYNXXCUSA-N
Canonic Smiles
CNc1nc2c(n1[C@@H]1O[C@H]3[C@H]([C@H]1O)OP(=O)(OC3)O)ncnc2N
Isomeric Smiles
OP1(=O)OC[C@H]2O[C@@H](n3c4ncnc(N)c4nc3NC)[C@H](O)[C@@H]2O1
Calculated Properties
JChem
Acid pKa
1.8356613
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-3.5684345
LogD (pH = 7.4)
-3.537802
Log P
-3.7416048
Molar Refractivity
79.9566
Polarizability
30.883944
Polar Surface Area
166.87
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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