[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
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![[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/bf58adee9133459a83420895878c3761.png "[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate")
[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
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CAS No:
101691-39-8
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Formula:
C19H26N4O5
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Chemical Name:
[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
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Synonyms:
7H-Purine-7-acetic acid,1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-,5-(1-hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-yl ester,trans-(+-); CO/1488; Theophylline-7-acetic acid ester of d,l-trans-sobrerol;
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CAS No:
[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate Basic Attributes
390.43400
390.19031994
DTXSID70144122
Computed Properties
Molecular Weight:390.4
XLogP3:0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:390.19031994
Monoisotopic Mass:390.19031994
Topological Polar Surface Area:105
Heavy Atom Count:28
Complexity:706
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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