Molecule

ID:3008

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₅O₇P
Molecular Mass
363.263681
Exact Mass
363.09438457
Charge
0
InChI
InChI=1S/C11H18N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-9,11,17-18H,2,12H2,1H3,(H2,19,20,21)/t5-,7-,8+,9-,11+/m0/s1
InChIKey
PXQPOBTUNIUPSD-MUWJYTSDSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1N=CN([C@@H]2N)C)COP(=O)(O)O
Isomeric Smiles
CN1C=Nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)[C@H]1N
Calculated Properties
JChem
Acid pKa
1.4505649
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-2.9565647
LogD (pH = 7.4)
-4.13881
Log P
-2.8975372
Molar Refractivity
79.478
Polarizability
31.042553
Polar Surface Area
175.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.27
LOG S
-1.96
Solubility (Water)
3.97e+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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