Molecule

ID:3985

General Information
Structure
Molecular Formula
C₁₀H₁₇N₆O₁₂P₃
Molecular Mass
506.196263
Exact Mass
506.0117299
Charge
0
InChI
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1
InChIKey
PVKSNHVPLWYQGJ-FCIPNVEPSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.34270534
H Acceptors
14
H Donor
8
LogD (pH = 5.5)
-10.606115
LogD (pH = 7.4)
-12.588192
Log P
-7.64975
Molar Refractivity
97.7641
Polarizability
39.179405
Polar Surface Area
281.93
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.99
LOG S
-2.08
Solubility (Water)
4.17e+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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