trans-(+\-)-2,4-dioxo-N-{1-(hydroxymethyl)-2-{[(methylsulfinyl)methyl]sulfinyl}ethyl}-6-methyl-1,2,3,4-tetrahydro-5-pyrimidineacrylamide, dihydrate

$trans-(+\-)-2,4-dioxo-N-{1-(hydroxymethyl)-2-{[(methylsulfinyl)methyl]sulfinyl}ethyl}-6-methyl-1,2,3,4-tetrahydro-5-pyrimidineacrylamide, dihydrate$

SpectraBase Compound ID	3LU8BvLrpgv
InChI	InChI=1S/C13H19N3O6S2.2H2O/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-24(22)7-23(2)21;;/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20);2*1H2/b4-3+;;
InChIKey	GNYKJFSKAHBIMP-CZEFNJPISA-N Google Search
Mol Weight	413.46 g/mol
Molecular Formula	C13H23N3O8S2
Exact Mass	413.092657 g/mol

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SpectraBase Spectrum ID	4Ts3cJoiSE1
Name	trans-(+/-)-2,4-DIOXO-N-{1-(HYDROXYMETHYL)-2-{[(METHYLSULFINYL)METHYL]SULFINYL}ETHYL}-6-METHYL-1,2,3,4-TETRAHYDRO-5-PYRIMIDINEACRYLAMIDE, DIHYDRATE
Source of Sample	R. J. Dubois, Microbiological Associates, Bethesda, Maryland, Through the Auspices of the National Cancer Institute
Copyright	Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C13H23N3O8S2
InChI	InChI=1S/C13H19N3O6S2.2H2O/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-24(22)7-23(2)21;;/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20);2*1H2/b4-3+;;
InChIKey	GNYKJFSKAHBIMP-CZEFNJPISA-N
Literature Reference	J. MED. CHEM. 20, 337(1977)
Melting Point	196-200C (dec.)
Molecular Weight	413.460920
Synonyms	5-PYRIMIDINEACRYLAMIDE, 2,4-DIOXO- N-/1-/HYDROXYMETHYL/-2-///METHYLSULFIN- YL/METHYL/SULFINYL/ETHYL/-6-METHYL- 1,2,3,4-TETRAHYDRO-, DIHYDRATE, TRANS- /PLUS,MINUS/
Technique	KBr WAFER