Compound Summary for: CID 5134

Molecular Formula: C15H24N6O5S   Molecular Weight: 400.45326   InChIKey: QOWKLNSTGYYNGX-UHFFFAOYSA-N
Compound Information
CID 5134
Create Date: 2005-03-25
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 400.45326 [g/mol]
Molecular FormulaC15H24N6O5S
XLogP3-3.5
H-Bond Donor6
H-Bond Acceptor11
Rotatable Bond Count7
Exact Mass400.152889
MonoIsotopic Mass400.152889
Topological Polar Surface Area184
Heavy Atom Count27
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count4
Feature 3D Anion Count1
Feature 3D Cation Count5
Feature 3D Ring Count3
Effective Rotor Count8
Conformer Sampling RMSD1
CID Conformer Count124
Descriptors
IUPAC Name2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-λ4-sulfanyl]butanoic acid
InChIInChI=1S/C15H24N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23,27H,2-4,16H2,1H3,(H,24,25)(H2,17,18,19)
InChIKeyQOWKLNSTGYYNGX-UHFFFAOYSA-N
Canonical SMILESCS(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
Isomeric SMILESCS(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O