Molecule

ID:3919

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₁₁P₂
Molecular Mass
443.200522
Exact Mass
443.02432959
Charge
0
InChI
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
InChIKey
QGWNDRXFNXRZMB-BZKDHIKHSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
1.9562854
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-7.642035
LogD (pH = 7.4)
-8.2959385
Log P
-3.466006
Molar Refractivity
86.3669
Polarizability
33.722054
Polar Surface Area
248.28
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.51
LOG S
-2.0
Solubility (Water)
4.44e+00 g/l
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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