Molecule

ID:3161

General Information
Structure
Molecular Formula
C₁₁H₁₇N₅O₁₀P₂
Molecular Mass
441.227702
Exact Mass
441.04506503
Charge
0
InChI
InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1
InChIKey
OCJWYBKRHNXUME-FCIPNVEPSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@@](=O)(CP(=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)CP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.8802603
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-8.859879
LogD (pH = 7.4)
-8.973475
Log P
-4.1451917
Molar Refractivity
88.7206
Polarizability
34.701286
Polar Surface Area
239.05
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.81
LOG S
-1.96
Solubility (Water)
4.86e+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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