Molecule

ID:4111

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₁₀P₂
Molecular Mass
427.201122
Exact Mass
427.02941497
Charge
0
InChI
InChI=1S/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1
InChIKey
QOYVAFWJURKBJG-GJMOJQLCSA-N
Canonic Smiles
[N-]=[N+]=N[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.7512597
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-5.3565006
LogD (pH = 7.4)
-6.003119
Log P
-0.84407365
Molar Refractivity
83.4503
Polarizability
33.054527
Polar Surface Area
201.36
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.55
LOG S
-1.8
Solubility (Water)
6.79e+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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