2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine,sulfuric acid
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![2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine,sulfuric acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/83852ab38f364fbeb5b420a88a5bee35.png "2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine,sulfuric acid")
2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine,sulfuric acid
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CAS No:
85460-95-3
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Formula:
C22H36N14O10S
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Chemical Name:
2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine,sulfuric acid
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Synonyms:
7-(3-Guanidino-2-hydroxypropyl)theophylline hemisulfate (salt); Theophylline,7-(3-guanidino-2-hydroxypropyl)-,hemisulfate (salt); 2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine;
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CAS No:
2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine,sulfuric acid Basic Attributes
688.67400
688.24595457
Computed Properties
Molecular Weight:688.7
Hydrogen Bond Donor Count:8
Hydrogen Bond Acceptor Count:14
Rotatable Bond Count:8
Exact Mass:688.24595457
Monoisotopic Mass:688.24595457
Topological Polar Surface Area:369
Heavy Atom Count:47
Complexity:546
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:3
Compound Is Canonicalized:Yes
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