Molecule

ID:3200

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₅O₁₃P₃
Molecular Mass
521.207603
Exact Mass
521.01139555
Charge
0
InChI
InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1
InChIKey
GXTIEXDFEKYVGY-FCIPNVEPSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@@](=O)(C[P@](=O)(OP(=O)(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)C[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.90104806
H Acceptors
14
H Donor
8
LogD (pH = 5.5)
-11.113502
LogD (pH = 7.4)
-11.673027
Log P
-4.3708997
Molar Refractivity
99.5935
Polarizability
39.50041
Polar Surface Area
285.58
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.03
LOG S
-1.77
Solubility (Water)
8.89e+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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