1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate

C16H28N4O9S — CID 139190226

IUPAC1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
SMILESCS(C)=O.Cc1cn(C[C@@H](O)[C@H](O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O.O.O
InChIInChI=1S/C14H18N4O6.C2H6OS.2H2O/c1-7-3-17(13(23)15-11(7)21)5-9(19)10(20)6-18-4-8(2)12(22)16-14(18)24;1-4(2)3;;/h3-4,9-10,19-20H,5-6H2,1-2H3,(H,15,21,23)(H,16,22,24);1-2H3;2*1H2/t9-,10-;;;/m1.../s1
InChIKeyFZVJVAZXQCGTDT-JOXSFUCDSA-N
MW452.49 g/mol
LogP-4.23
Rot. Bonds5

About 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate

1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate (PubChem CID 139190226) has the molecular formula C16H28N4O9S and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate.

Molecular Properties

Compound Name1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
PubChem CID139190226
Molecular FormulaC16H28N4O9S
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
SMILESCS(C)=O.Cc1cn(C[C@@H](O)[C@H](O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O.O.O
InChIInChI=1S/C14H18N4O6.C2H6OS.2H2O/c1-7-3-17(13(23)15-11(7)21)5-9(19)10(20)6-18-4-8(2)12(22)16-14(18)24;1-4(2)3;;/h3-4,9-10,19-20H,5-6H2,1-2H3,(H,15,21,23)(H,16,22,24);1-2H3;2*1H2/t9-,10-;;;/m1.../s1
InChIKeyFZVJVAZXQCGTDT-JOXSFUCDSA-N
XLogP-4.23
TPSA230.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 5-4.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
1-[(2R)-2,4-dimethylhexyl]-5-methylpyrimidine-2,4-dione
CID 163296260
5-methyl-1-(2,2,3-trihydroxybutyl)pyrimidine-2,4-dione
CID 69344214
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
CID 170680091
cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride
CID 154977941
1-[(2S)-2-hydroxy-3-trityloxypropyl]-5-methylpyrimidine-2,4-dione
CID 124896644
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 114168934
dilithium;5-methyl-1-[(2R)-2-(phosphonatomethoxy)propyl]pyrimidine-2,4-dione
CID 11659294

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate?
The IUPAC name of 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate (CID 139190226) is 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate.
What is the SMILES notation for 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate?
The canonical SMILES for 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate is CS(C)=O.Cc1cn(C[C@@H](O)[C@H](O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O.O.O.
What is the InChIKey of 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate?
The InChIKey is FZVJVAZXQCGTDT-JOXSFUCDSA-N. The full InChI is InChI=1S/C14H18N4O6.C2H6OS.2H2O/c1-7-3-17(13(23)15-11(7)21)5-9(19)10(20)6-18-4-8(2)12(22)16-14(18)24;1-4(2)3;;/h3-4,9-10,19-20H,5-6H2,1-2H3,(H,15,21,23)(H,16,22,24);1-2H3;2*1H2/t9-,10-;;;/m1.../s1.
What are the key properties of 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate?
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate has a molecular weight of 452.49 g/mol, XLogP of -4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate is sourced from PubChem (CID 139190226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).