Molecule

ID:4122

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrN₅O₁₀P₂
Molecular Mass
506.097182
Exact Mass
504.93992693
Charge
0
InChI
InChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6+,9+/m0/s1
InChIKey
KVVVTFSHHQCHNZ-BZKDHIKHSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1c(Br)nc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.7894467
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-5.998627
LogD (pH = 7.4)
-6.6164746
Log P
-3.7147975
Molar Refractivity
92.5662
Polarizability
37.08909
Polar Surface Area
232.6
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.04
LOG S
-2.26
Solubility (Water)
2.76e+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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