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dyphylline

AlkaPlorer ID: AK005515

Synonym: '', 'Diprophylline', '(+-)-diprophylline', '1,3-dimethyl-7-(2,3-dihydroxypropyl)xanthine', '(+-)-dyphylline', '7-(2,3-dihydroxypropyl)-1,3-dimethylxanthine', 'Dyphylline', '(+-)-7-(2,3-dihydroxypropyl)theophylline', 'Diphyllin', 'Dihydroxypropyl theopylin', '7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione', '(1,2-dihydroxy-3-propyl)thiophyllin', '7-(beta,gamma-dihydroxypropyl)theophylline', '7-(2,3-dihydroxypropyl)theophylline'

IUPAC Name: 7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione

Structure

SMILES: CN1C(=O)C2=C(N=CN2C[C@@H](O)CO)N(C)C1=O

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InChI: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m1/s1

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InChIKey: KSCFJBIXMNOVSH-ZCFIWIBFSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Haplophyllum patavinum Haplophyllum Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 254.246

TPSA？: 102.28

MolLogP？: -2.213099999999999

Number of H-Donors: 2

Number of H-Acceptors: 8

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Prelamin-A/C Potency 7.1 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 13.81 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -3.85 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.06 % 10.6019/CHEMBL4495565

Metabolism Information