D119407

Sigma-Aldrich

7-(2,3-Dihydroxypropyl)theophylline

99%

Synonym(s):
7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, Dyphylline, Diprophylline
Empirical Formula (Hill Notation):
C10H14N4O4
CAS Number:
Molecular Weight:
254.24
Beilstein/REAXYS Number:
284563
EC Number:
MDL number:

assay

99%

mp

161-162 °C (lit.)

SMILES string

CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O

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

InChI key

KSCFJBIXMNOVSH-UHFFFAOYSA-N

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Certificate of Analysis

Certificate of Origin

Xiaofan Sui et al.
European journal of medicinal chemistry, 44(11), 4455-4460 (2009-07-10)
We developed an improved Lombardeo's method (J. Med. Chem., 2004) for prediction of VD(ss) in human. With ElogD substituted by logk(IAM), together with f(i (7.4)) (the fraction of compound ionized at pH 7.4) and logf(u) (logarithmic fraction of compound unbound...
R Scott Obach et al.
Drug metabolism and disposition: the biological fate of chemicals, 36(7), 1385-1405 (2008-04-23)
We present herein a compilation and trend analysis of human i.v. pharmacokinetic data on 670 drugs representing, to our knowledge, the largest publicly available set of human clinical pharmacokinetic data. This data set provides the drug metabolism scientist with a...
Manthena V S Varma et al.
Journal of medicinal chemistry, 53(3), 1098-1108 (2010-01-15)
Oral bioavailability (F) is a product of fraction absorbed (Fa), fraction escaping gut-wall elimination (Fg), and fraction escaping hepatic elimination (Fh). In this study, using a database comprised of Fa, Fg, Fh, and F values for 309 drugs in humans...
Naomi L Kruhlak et al.
Toxicology mechanisms and methods, 18(2-3), 217-227 (2008-01-01)
ABSTRACT Drug-induced phospholipidosis (PL) is a condition characterized by the accumulation of phospholipids and drug in lysosomes, and is found in a variety of tissue types. PL is frequently manifested in preclinical studies and may delay or prevent the development...

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