Pregnan-20-one,3-hydroxy-,cyclic 1,2-ethanediyl acetal,(3a,5b)-(9ci)

Catalog Number

ACM18000890

Product Name

Pregnan-20-one,3-hydroxy-,cyclic 1,2-ethanediyl acetal,(3a,5b)-(9ci)

CAS

18000-89-0

Category

Heterocyclic Organic Compound

Synonyms

8-Mercaptocaffeine, 1H-Purine-2,6-dione, 3,7,8,9-tetrahydro-1,3,7-trimethyl-8-thioxo-, CAFFEINE, 8-MERCAPTO-, ST50274560, 1790-74-5, 18000-89-0, NSC11258, AC1LG2ZF, AC1Q6CVB, SureCN9123418, CTK4D7186, CTK8D6946, MolPort-001-002-051, MolPort-019-772-425, AR-1C3788, NSC-11258, AKOS000291422, AG-E-29452, MCULE-4110501571, BAS 04300955

IUPAC Name

1,3,7-trimethyl-8-sulfanylidene-9H-purine-2,6-dione

Molecular Weight

362.546

Molecular Formula

C₂₃H₃₈O₃

Canonical SMILES

CN1C2=C(NC1=S)N(C(=O)N(C2=O)C)C

InChI Key

PBFGLXCHNDQITC-UHFFFAOYSA-N

Boiling Point

456.7ºC at 760mmHg

Flash Point

230ºC

Density

1.085g/cm³

Exact Mass

362.28200

H-Bond Acceptor

3

H-Bond Donor

1

MSDS

COA

Spec Sheet