Molecule

ID:2613

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₁₃P₂S
Molecular Mass
507.264322
Exact Mass
506.98622983
Charge
0
InChI
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6+,7-,10+/m0/s1
InChIKey
GACDQMDRPRGCTN-PERBPWGJSA-N
Canonic Smiles
O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(OS(=O)(=O)O)O
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@H](OP(=O)(O)O)[C@H]1O
Calculated Properties
JChem
Acid pKa
-2.0784824
H Acceptors
14
H Donor
6
LogD (pH = 5.5)
-9.7927065
LogD (pH = 7.4)
-11.174554
Log P
-7.1075835
Molar Refractivity
94.9332
Polarizability
38.881847
Polar Surface Area
275.97
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.65
LOG S
-2.0
Solubility (Water)
5.05e+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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