3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-8-(3-pyridinylmethyl)-1H-purine-2,6-dione

HCID 206644
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Basic information

CAS
28345-96-2
Standard SMILES
Cn1c(=O)c2c(nc(Cc3cccnc3)n2CCO)n(C)c1=O
InChIKey
VHTUHGNVVZPWGO-UHFFFAOYSA-N
Molecular formula
C15H17N5O3
Average molar mass
315.33 g/mol
Monoisotopic mass
315.13313942

Names & identifiers

Preferred name
3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-8-(3-pyridinylmethyl)-1H-purine-2,6-dione
IUPAC
7-(2-hydroxyethyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)purine-2,6-dione
English name
MD-VI
Molecular formula
C15H17N5O3
Molecular weight
315.33

Names & synonyms

Theophylline, 7-(2-hydroxyethyl)-8-(3-pyridylmethyl)-28345-96-2DTXSID10182588RefChem:1066140DTXCID501050793,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-8-(3-pyridinylmethyl)-1H-purine-2,6-dioneMDV 1BRN 11674787-(2-Hydroxyethyl)-8-(3-pyridylmethyl)theophylline(Hydroxy-2'' ethyl)-7 (pyridyl-3' methyl)-8 theophylline [French]MDV-1SCHEMBL29375225
Show more names
MD-VI7-(2-Hydroxyethyl)-8-(3-pyridylmethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-8-(3-pyridinylmethyl)-
VHTUHGNVVZPWGO-UHFFFAOYSA-N(Hydroxy-2'' ethyl)-7 (pyridyl-3' methyl)-8 theophylline7-(2-Hydroxyethyl)-1,3-dimethyl-8-[(pyridin-3-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS
28345-96-2
PubChem CID
206644
DTXSID
DTXSID10182588
Nikkaji
J66.400F

Properties

Computed structural properties

XLogP
-0.3
Topological polar surface area
91.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
23

Physicochemical properties

Boiling point
612 · 612.0±65.0 °C(Predicted)
Density
1.43 · 1.43±0.1 g/cm3(Predicted)
pka
14.45 · 14.45±0.10(Predicted)

Related reactions

1 records
New reaction record

Compound notes

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