1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[11-(dodecylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione;methanesulfonic acid

2.1.2 InChI

InChI=1S/C30H55N5O3.CH4O3S/c1-4-5-6-7-8-9-10-13-16-19-22-31-24-26(36)21-18-15-12-11-14-17-20-23-35-29(37)27-28(32-25-33(27)2)34(3)30(35)38;1-5(2,3)4/h25-26,31,36H,4-24H2,1-3H3;1H3,(H,2,3,4)

2.1.3 InChI Key

RCBJUJRVBGYTEO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCNCC(CCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O.CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

6YX1G1VY8K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ct-2584hms

2. Ct-2584 Hms

3. 6yx1g1vy8k

4. 1h-purine-2,6-dione, 1-(11-(dodecylamino)-10-hydroxyundecyl)-3,7-dihydro-3,7-dimethyl-, Methanesulfonate (1:1)

5. 353525-62-9

6. Unii-6yx1g1vy8k

7. Q27265739

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₅₉N₅O₆S
Molecular Weight	629.9 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	23
Exact Mass	629.41860579 g/mol
Monoisotopic Mass	629.41860579 g/mol
Topological Polar Surface Area	153 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	742
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CT-2584 Mesylate

CT-2584 mesylate

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